Datasets:
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values | split stringclasses 1
value | query_record_id stringlengths 78 78 | retrieval_record_id stringlengths 78 78 | query_smiles stringlengths 1 1.53k | retrieval_smiles stringlengths 1 1.53k | canonical_endpoint_key stringclasses 27
values | assay_concept stringclasses 4
values | pair_id stringlengths 64 64 | query_source_record_id stringclasses 336
values | retrieval_source_record_id stringclasses 336
values | query_input_sha256 stringlengths 64 64 | retrieval_input_sha256 stringlengths 64 64 | target_distribution dict | metadata dict | distance float64 0 108B | absolute_geometry_difference float64 0 108B | percentile_distance float64 0 1 ⌀ | percentile_distance_cdf float64 0 1 ⌀ | target_a float64 0 1 | target_b float64 0 1 | calibration_sample_standard_deviation float64 0 2.44B | task_id stringclasses 1
value | source_id stringclasses 4
values | measurement_kind stringclasses 3
values | pair_bucket_key stringclasses 887
values | canonical_measurement_scale_id stringclasses 5
values | calibration_standard_deviation_ddof int64 1 1 | calibration_standard_deviation_value_field stringclasses 2
values | query_geometry_value float64 -12.13 108B | query_finite_scalar_value float64 -12.13 108B | query_value_percentile float64 0 1 ⌀ | query_canonical_category_id stringclasses 10
values | query_canonical_category_rank float64 0 4 ⌀ | query_canonical_measurement_scale_id stringclasses 5
values | query_canonical_unit_text stringclasses 24
values | query_raw_measurement_text stringlengths 1 1.13k ⌀ | query_raw_unit_text stringclasses 804
values | retrieval_geometry_value float64 -828 108B | retrieval_finite_scalar_value float64 -828 108B | retrieval_value_percentile float64 0 1 ⌀ | retrieval_canonical_category_id stringclasses 10
values | retrieval_canonical_category_rank float64 0 4 ⌀ | retrieval_canonical_measurement_scale_id stringclasses 5
values | retrieval_canonical_unit_text stringclasses 24
values | retrieval_raw_measurement_text stringlengths 1 1.13k ⌀ | retrieval_raw_unit_text stringclasses 804
values | is_decisive bool 2
classes | ranking_query_id stringclasses 0
values | ranking_member_index int64 | ranking_family stringclasses 0
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values |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>[Co]</SMILES>
endpoint: sensitization
assay or test: intradermal test (IT)
species or population: human (various skin disease pa... | (B) | train | skin_reaction:c832d136556737ae5c11802999bac03c86da1b4abdddfe4da955b559347aa22f | skin_reaction:2a3ab07692df3e6680dc4d357b201b580ad78308f384970b4557ed8ca6ea0d28 | Cc1cccc(C)c1NC(=O)C1CCCCN1C | [Co] | sensitization | direct_skin_reaction | c7ea0e65980de3a7b5f3588bcdab35599e03ca1e518ac58117e5b081eca90597 | ext_42 | ext_26 | 0b07da09357e154707d1649b2bcf0f995b1fafffc19f6bed5568814bc71f9bda | ffeed8cd6176b37f3e524921dc39e17cca59144a2c55b640f35f820763bc7c8d | {
"transfer": 0.28141361256544495,
"nontransfer": 0.718586387434555
} | {
"soft_targets": {
"(A)": 0.28141361256544495,
"(B)": 0.718586387434555
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 3.4719664525503626,
"c... | 3.471966 | 3.471966 | 0.475 | 0.718586 | 0.281414 | 0.718586 | 2.787978 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","intradermal test","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -1.609438 | -1.609438 | 0.55 | null | null | count_logit | logit_response | null | null | -5.081404 | -5.081404 | 0.075 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C</SMILES>
endpoint: sensitization
assay or test: intradermal test
species or population: huma... | (A) | train | skin_reaction:c832d136556737ae5c11802999bac03c86da1b4abdddfe4da955b559347aa22f | skin_reaction:ac5d8ae46acf6af15cf698683d0a27cae53abf58ecdcff75bbf821d679afbc0c | Cc1cccc(C)c1NC(=O)C1CCCCN1C | CCCCN1CCCC[C@@H]1C(=O)Nc1c(C)cccc1C | sensitization | direct_skin_reaction | 8d5af0d6d2e9f372fac502c9774a2693e52fd0a018d80138be5ea4284fbbfce3 | ext_42 | ext_41 | 0b07da09357e154707d1649b2bcf0f995b1fafffc19f6bed5568814bc71f9bda | 6977f293bf2fa68e81771885bcfd97f4164e43d7245ced53e65bdaac210d337a | {
"transfer": 0.5621727748691099,
"nontransfer": 0.4378272251308901
} | {
"soft_targets": {
"(A)": 0.5621727748691099,
"(B)": 0.4378272251308901
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1.2237754316221157,
"c... | 1.223775 | 1.223775 | 0.2625 | 0.437827 | 0.562173 | 0.437827 | 2.787978 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","intradermal test","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -1.609438 | -1.609438 | 0.55 | null | null | count_logit | logit_response | null | null | -2.833213 | -2.833213 | 0.2875 | null | null | count_logit | logit_response | null | null | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C</SMILES>
endpoint: sensitization
known measurement: negative
assay or test: intraderma... | (A) | train | skin_reaction:c832d136556737ae5c11802999bac03c86da1b4abdddfe4da955b559347aa22f | skin_reaction:83b3693235467bd9ed4ab19d0966625f72e61f42f3d9b90efef6d65f3cbaa4e7 | Cc1cccc(C)c1NC(=O)C1CCCCN1C | Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C | sensitization | direct_skin_reaction | fff4411c9c876d1051d31ed8863e75fee56ea9671566f7712773c33654ec5ceb | ext_42 | ext_40 | 0b07da09357e154707d1649b2bcf0f995b1fafffc19f6bed5568814bc71f9bda | 109fef58ced0975a7ffd82b905029eceec8fc135c6e91c42e54a2c0bb9832d6c | {
"transfer": 0.8579842931937173,
"nontransfer": 0.14201570680628273
} | {
"soft_targets": {
"(A)": 0.8579842931937173,
"(B)": 0.14201570680628273
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.33647223662121295,
... | 0.336472 | 0.336472 | 0.0875 | 0.142016 | 0.857984 | 0.142016 | 2.787978 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","intradermal test","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -1.609438 | -1.609438 | 0.55 | null | null | count_logit | logit_response | null | null | -1.94591 | -1.94591 | 0.4625 | null | null | count_logit | logit_response | negative | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-]</SMILES>
endpoint: sensitization
assay or test: intracutaneous skin t... | (A) | train | skin_reaction:c832d136556737ae5c11802999bac03c86da1b4abdddfe4da955b559347aa22f | skin_reaction:6de85bbfbfc5668723794a43f7a0667cf96b0678b1bb56bd76b692565531e22d | Cc1cccc(C)c1NC(=O)C1CCCCN1C | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)[O-] | sensitization | direct_skin_reaction | a095d5cbb7f174e3219b3cb5c111ba7d036aa26cf90131d4cc0b80f6386d7ab1 | ext_42 | ext_5 | 0b07da09357e154707d1649b2bcf0f995b1fafffc19f6bed5568814bc71f9bda | 16126791806fd316b78e19188602fe62b1c7a2464f04f8d17698061fac3b7a59 | {
"transfer": 0.9653141361256544,
"nontransfer": 0.03468586387434558
} | {
"soft_targets": {
"(A)": 0.9653141361256544,
"(B)": 0.03468586387434558
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.0467921615067588,
"... | 0.046792 | 0.046792 | 0.0375 | 0.034686 | 0.965314 | 0.034686 | 2.787978 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","intradermal test","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -1.609438 | -1.609438 | 0.55 | null | null | count_logit | logit_response | null | null | -1.562646 | -1.562646 | 0.5875 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=c1[nH]cco1</SMILES>
endpoint: lymph node cell proliferation stimulation index (3H-thymidine)
known measurement: 92.2
unit: SI
... | (B) | train | skin_reaction:d52af14930acfad9d8d4b6dc68973a6dd7517814872243815fc0970848cff6ea | skin_reaction:884fab5151c21f9ed71260261c0ad8a548934f63d73e20b0c40eb7c1dc344775 | C=O | O=c1[nH]cco1 | lymph node cell proliferation stimulation index | sensitization_aop | f54029b6d8cb96ae645c833c9afe79c4e579d631b0e7e155da02fcce86445046 | ext_5 | ext_42 | 0793d77da835b2bb26e1f2be8c9449c9eece5a27eecc43f35760b6bc06be773f | fad9c7e58d57519c3b7538ca388db251a58768844f04eef6630bb6b43fffbb2f | {
"transfer": 0.29552238805970155,
"nontransfer": 0.7044776119402985
} | {
"soft_targets": {
"(A)": 0.29552238805970155,
"(B)": 0.7044776119402985
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 88.2,
"calibration_sample_s... | 88.2 | 88.2 | 0.5 | 0.704478 | 0.295522 | 0.704478 | 18.75993 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","lymph node cell proliferation stimulation index","fold","adverse_outcome_skin_sensitization","llna","mouse","standardized_control_ratio","assay_control"] | null | 1 | finite_scalar_value | 4 | 4 | 0.482143 | null | null | null | fold | 4 | fold | 92.2 | 92.2 | 0.982143 | null | null | null | fold | 92.2 | SI | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCCCC(C=O)=Cc1ccccc1</SMILES>
endpoint: lymph node cell proliferation stimulation index (3H-thymidine)
known measurement: 12.9... | (A) | train | skin_reaction:d52af14930acfad9d8d4b6dc68973a6dd7517814872243815fc0970848cff6ea | skin_reaction:d25e82fc967200e6817b53be3e2fda4c7509155ba8e1a9221f837ed52821a9ff | C=O | CCCCCCC(C=O)=Cc1ccccc1 | lymph node cell proliferation stimulation index | sensitization_aop | d192158b12baeae843d64025f9fad64b7ca366775a109f5b7dcbd5f85af240c2 | ext_5 | ext_45 | 0793d77da835b2bb26e1f2be8c9449c9eece5a27eecc43f35760b6bc06be773f | 9913fb7a31de3b941947fb2d5c5877479d21c104c1c9f518cb7f7b8e00a2e405 | {
"transfer": 0.5507462686567164,
"nontransfer": 0.4492537313432836
} | {
"soft_targets": {
"(A)": 0.5507462686567164,
"(B)": 0.4492537313432836
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 8.9,
"calibration_sample_sta... | 8.9 | 8.9 | 0.285714 | 0.449254 | 0.550746 | 0.449254 | 18.75993 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","lymph node cell proliferation stimulation index","fold","adverse_outcome_skin_sensitization","llna","mouse","standardized_control_ratio","assay_control"] | null | 1 | finite_scalar_value | 4 | 4 | 0.482143 | null | null | null | fold | 4 | fold | 12.9 | 12.9 | 0.767857 | null | null | null | fold | 12.9 | SI | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>C1CC2CC1C1C2C2C3CC4C(C31)C42.C1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1.CC1CCCCC1</SMILES>
endpoint: lymph node proliferation (stimula... | (A) | train | skin_reaction:d52af14930acfad9d8d4b6dc68973a6dd7517814872243815fc0970848cff6ea | skin_reaction:973ddfd9915183eda74fdf93821ac3f595937abfe7dcb40bbd2a04f7017397e0 | C=O | C1CC2CC1C1C2C2C3CC4C(C31)C42.C1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1.CC1CCCCC1 | lymph node cell proliferation stimulation index | sensitization_aop | a7c77bc38a177d84f1f650c47fea8734398c38a266edbd0b6cc694ce0b263ddf | ext_5 | ext_2 | 0793d77da835b2bb26e1f2be8c9449c9eece5a27eecc43f35760b6bc06be773f | 15e2d93a910f1bb919c70693fb8bbadbdf82cc181169cd2c219149a4a8ba02a7 | {
"transfer": 0.7074626865671643,
"nontransfer": 0.29253731343283573
} | {
"soft_targets": {
"(A)": 0.7074626865671643,
"(B)": 0.29253731343283573
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.8300000000000001,
"calibr... | 0.83 | 0.83 | 0.178571 | 0.292537 | 0.707463 | 0.292537 | 18.75993 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","lymph node cell proliferation stimulation index","fold","adverse_outcome_skin_sensitization","llna","mouse","standardized_control_ratio","assay_control"] | null | 1 | finite_scalar_value | 4 | 4 | 0.482143 | null | null | null | fold | 4 | fold | 3.17 | 3.17 | 0.303571 | null | null | null | fold | 3.17 | SI | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>[K+].[K+].[O]=[Cr](=[O])([O-])[O][Cr](=[O])(=[O])[O-]</SMILES>
endpoint: LNC proliferation (stimulation index)
known measurement... | (A) | train | skin_reaction:d52af14930acfad9d8d4b6dc68973a6dd7517814872243815fc0970848cff6ea | skin_reaction:af70176ba7ba0ec120c84e82bc5b8b1b252f27dad6c88ac4f01afbf51059f98c | C=O | [K+].[K+].[O]=[Cr](=[O])([O-])[O][Cr](=[O])(=[O])[O-] | lymph node cell proliferation stimulation index | sensitization_aop | ae42cbb7610947a34a059cebd053544b407ad32458636314a85ff3d03d6aef39 | ext_5 | ext_50 | 0793d77da835b2bb26e1f2be8c9449c9eece5a27eecc43f35760b6bc06be773f | 4cfe1818a32b68f7b462ba64748d25dbecc6f176ab146236c72fb84091b58b26 | {
"transfer": 0.9597014925373134,
"nontransfer": 0.040298507462686595
} | {
"soft_targets": {
"(A)": 0.9597014925373134,
"(B)": 0.040298507462686595
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.009999999999999787,
"cal... | 0.01 | 0.01 | 0.035714 | 0.040299 | 0.959701 | 0.040299 | 18.75993 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","lymph node cell proliferation stimulation index","fold","adverse_outcome_skin_sensitization","llna","mouse","standardized_control_ratio","assay_control"] | null | 1 | finite_scalar_value | 4 | 4 | 0.482143 | null | null | null | fold | 4 | fold | 4.01 | 4.01 | 0.517857 | null | null | null | fold | 4.01 | fold | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O</SMILES>
endpoint: flux
known measurement: 0.88±0.05
unit: µg/cm^2/h
study design: in_... | (B) | train | skin_reaction:53209300e9998b35c1dcd645c1b01d9380a090720acc2851cf63157e943ce8e2 | skin_reaction:1f0a7361bbafc62c2df0f6a590bf88ace2651aa3bcff10681d15c8bcd1ce2ffc | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O | flux | skin_exposure | 4e111357a2083bff93e0eec511699efc51c6d4dc28917206a8383cb7f0c8617f | ext_35 | ext_10 | 0044ebf738cb4fd1a1f85c7b216ce9d2c61ab0632a8045c9f6a013e2e8654a78 | 934203a4cfb8cde725b9837e56b5694da4f52fad2b014d947ced840d0963dca8 | {
"transfer": 0.14200976273356536,
"nontransfer": 0.8579902372664346
} | {
"soft_targets": {
"(A)": 0.14200976273356536,
"(B)": 0.8579902372664346
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 77.52000000000001,
"calibration_sam... | 77.52 | 77.52 | 0.624283 | 0.85799 | 0.14201 | 0.85799 | 3,067,739.303007 | skin_reaction | skin_exposure | continuous | ["skin_exposure","flux","µg/cm^2/h","in vitro diffusion cell","mouse","absolute","none"] | null | 1 | finite_scalar_value | 78.4 | 78.4 | 0.842163 | null | null | null | µg/cm^2/h | 78.40 ± 12.69 | µg/(cm2 h) | 0.88 | 0.88 | 0.217881 | null | null | null | µg/cm^2/h | 0.88±0.05 | µg/cm^2/h | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>Nc1cc(N2CCCCC2)nc(N)[n+]1[O-]</SMILES>
endpoint: flux
known measurement: 8.050 ± 0.449
unit: µg/cm^2/h
study design: in_vitro_di... | (B) | train | skin_reaction:53209300e9998b35c1dcd645c1b01d9380a090720acc2851cf63157e943ce8e2 | skin_reaction:7bf138f6f573a014424474b62bd63d829d9227b3db19cab84de93627b78b4dac | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | Nc1cc(N2CCCCC2)nc(N)[n+]1[O-] | flux | skin_exposure | cc15715729cfde2dae85070637dfe2997ade234df98c11bbda1ef0e26379be6d | ext_35 | ext_37 | 0044ebf738cb4fd1a1f85c7b216ce9d2c61ab0632a8045c9f6a013e2e8654a78 | 711cd6d24f38c79187b9abcbfd80b0334620ffb1bf7e4f3e92464b4f8c5f375d | {
"transfer": 0.44227883807466084,
"nontransfer": 0.5577211619253392
} | {
"soft_targets": {
"(A)": 0.44227883807466084,
"(B)": 0.5577211619253392
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 70.35000000000001,
"calibration_sam... | 70.35 | 70.35 | 0.337748 | 0.557721 | 0.442279 | 0.557721 | 3,067,739.303007 | skin_reaction | skin_exposure | continuous | ["skin_exposure","flux","µg/cm^2/h","in vitro diffusion cell","mouse","absolute","none"] | null | 1 | finite_scalar_value | 78.4 | 78.4 | 0.842163 | null | null | null | µg/cm^2/h | 78.40 ± 12.69 | µg/(cm2 h) | 8.05 | 8.05 | 0.504415 | null | null | null | µg/cm^2/h | 8.050 ± 0.449 | µg/cm^2/h | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1</SMILES>
endpoint: flux
known measurement: 19.86 ± 1.02
unit: µg... | (A) | train | skin_reaction:53209300e9998b35c1dcd645c1b01d9380a090720acc2851cf63157e943ce8e2 | skin_reaction:dc955d0424dec0c69de8a0c12ca61c6ce5928c72cd9519f536f194cfdb01e445 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | flux | skin_exposure | 7a6598f64904690c01a7b20dc6b837bb1028ccf3bb840d1cf3b0334285057de7 | ext_35 | ext_32 | 0044ebf738cb4fd1a1f85c7b216ce9d2c61ab0632a8045c9f6a013e2e8654a78 | 321744409a264824347cb791331046798a42bdb62c6034ac676ace617b5c799e | {
"transfer": 0.6537730564558076,
"nontransfer": 0.34622694354419237
} | {
"soft_targets": {
"(A)": 0.6537730564558076,
"(B)": 0.34622694354419237
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 58.540000000000006,
"calibration_sa... | 58.54 | 58.54 | 0.192936 | 0.346227 | 0.653773 | 0.346227 | 3,067,739.303007 | skin_reaction | skin_exposure | continuous | ["skin_exposure","flux","µg/cm^2/h","in vitro diffusion cell","mouse","absolute","none"] | null | 1 | finite_scalar_value | 78.4 | 78.4 | 0.842163 | null | null | null | µg/cm^2/h | 78.40 ± 12.69 | µg/(cm2 h) | 19.86 | 19.86 | 0.649227 | null | null | null | µg/cm^2/h | 19.86 ± 1.02 | µg/(cm^2 h) | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=c1[nH]cc(F)c(=O)[nH]1</SMILES>
endpoint: flux
known measurement: 0.088 ± 0.005
unit: mg/cm2h
study design: in_vitro_diffusion_... | (A) | train | skin_reaction:53209300e9998b35c1dcd645c1b01d9380a090720acc2851cf63157e943ce8e2 | skin_reaction:beed18616f6b34dfb2bbc247385184b6dfcc3b0e28ec1a8bd3df18f3980364b0 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | O=c1[nH]cc(F)c(=O)[nH]1 | flux | skin_exposure | 2862b823b2d8c68210a4b9892bd3ba3950d737127b02017ca5c97a4f9e1fc395 | ext_35 | ext_28 | 0044ebf738cb4fd1a1f85c7b216ce9d2c61ab0632a8045c9f6a013e2e8654a78 | 5db17c8519b8dfb7604711a4ab7ab0f6b84a908c78c157509a6205f0da60797e | {
"transfer": 0.977263633817469,
"nontransfer": 0.022736366182531054
} | {
"soft_targets": {
"(A)": 0.977263633817469,
"(B)": 0.022736366182531054
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 9.599999999999994,
"calibration_sam... | 9.6 | 9.6 | 0.012141 | 0.022736 | 0.977264 | 0.022736 | 3,067,739.303007 | skin_reaction | skin_exposure | continuous | ["skin_exposure","flux","µg/cm^2/h","in vitro diffusion cell","mouse","absolute","none"] | null | 1 | finite_scalar_value | 78.4 | 78.4 | 0.842163 | null | null | null | µg/cm^2/h | 78.40 ± 12.69 | µg/(cm2 h) | 88 | 88 | 0.854305 | null | null | null | µg/cm^2/h | 0.088 ± 0.005 | mg/cm2h | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=CC=Cc1ccccc1</SMILES>
endpoint: sensitization
assay or test: Closed Epicutaneous Test (CET)
species or population: guinea pigs... | (B) | train | skin_reaction:854b2ef201a3709fcb898eeeba244be3039edb14fdbc13697268a0803cbbabdc | skin_reaction:0ad923d834193f92f4d4b7b8eb16ed7d45080e41755b7c3a665b4422601259d6 | CC(=O)O[14CH2]c1ccccc1 | O=CC=Cc1ccccc1 | sensitization | direct_skin_reaction | e17916e2ce41f0e94418f9a21acbefeee39d911dc8cfaed9bfdfe6e1afd22752 | ext_157 | ext_242 | 0032da602b79f10bd9959dd88187c3e3264bd9e7b8736b0095f619d8ce9cb5e2 | c1e369c0afda6d382b5330a8371b9869cdf2f9e41a34da23985cce1ba99ce1ec | {
"transfer": 0.000001,
"nontransfer": 0.999999
} | {
"soft_targets": {
"(A)": 0.000001,
"(B)": 0.999999
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 4.050044303325521,
"calibration_sample_sta... | 4.050044 | 4.050044 | 0.942308 | 1 | 0.000001 | 0.999999 | 0.995927 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","closed epicutaneous test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.713572 | -3.713572 | 0.038462 | null | null | count_logit | logit_response | null | null | 0.336472 | 0.336472 | 0.980769 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>Clc1cccc(Cl)c1NC1=NCCN1</SMILES>
endpoint: sensitization
assay or test: CCET epicutaneous patch test
species or population: guin... | (B) | train | skin_reaction:854b2ef201a3709fcb898eeeba244be3039edb14fdbc13697268a0803cbbabdc | skin_reaction:5aab9cdb9ca774d128e9afdd9f43896e9096dda6d56f740f6d864153722c5fdd | CC(=O)O[14CH2]c1ccccc1 | Clc1cccc(Cl)c1NC1=NCCN1 | sensitization | direct_skin_reaction | af2f5a393973eee918cc02f10a2c17fa0b713ec7e166d74549741efafbdd3baa | ext_157 | ext_6 | 0032da602b79f10bd9959dd88187c3e3264bd9e7b8736b0095f619d8ce9cb5e2 | e8c648a059012dbcf503388c03c29ee4ff257aa2c2600abb8034bc500ce9447e | {
"transfer": 0.15521064301552112,
"nontransfer": 0.8447893569844789
} | {
"soft_targets": {
"(A)": 0.15521064301552112,
"(B)": 0.8447893569844789
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1.9789710113162016,
"... | 1.978971 | 1.978971 | 0.634615 | 0.844789 | 0.155211 | 0.844789 | 0.995927 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","closed epicutaneous test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.713572 | -3.713572 | 0.038462 | null | null | count_logit | logit_response | null | null | -1.734601 | -1.734601 | 0.673077 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>Clc1cccc(Cl)c1NC1=NCCN1</SMILES>
endpoint: sensitization
assay or test: CCET epicutaneous patch test
species or population: guin... | (A) | train | skin_reaction:854b2ef201a3709fcb898eeeba244be3039edb14fdbc13697268a0803cbbabdc | skin_reaction:ef15518551d2ebc5d6aa4903fdc75ce1be8c6d6a6ca78be001b98d3df14b83c2 | CC(=O)O[14CH2]c1ccccc1 | Clc1cccc(Cl)c1NC1=NCCN1 | sensitization | direct_skin_reaction | b4de4527783ac14626b3381064acc87224575095a61c1899a8d30333a86eae6e | ext_157 | ext_10 | 0032da602b79f10bd9959dd88187c3e3264bd9e7b8736b0095f619d8ce9cb5e2 | 32b43bbfd32fdfc83d2a3635e8bb644f33a73f41ab0fc50423d1c101c38ead99 | {
"transfer": 0.5543237250554325,
"nontransfer": 0.4456762749445675
} | {
"soft_targets": {
"(A)": 0.5543237250554325,
"(B)": 0.4456762749445675
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.8803587226480918,
"c... | 0.880359 | 0.880359 | 0.307692 | 0.445676 | 0.554324 | 0.445676 | 0.995927 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","closed epicutaneous test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.713572 | -3.713572 | 0.038462 | null | null | count_logit | logit_response | null | null | -2.833213 | -2.833213 | 0.346154 | null | null | count_logit | logit_response | null | null | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC(C)=CCCC(C)CC=O</SMILES>
endpoint: sensitization
known measurement: mean response score 0.0
assay or test: CCET (closed epicut... | (A) | train | skin_reaction:854b2ef201a3709fcb898eeeba244be3039edb14fdbc13697268a0803cbbabdc | skin_reaction:9172cb9cefc0023f1e73a02f134f73dfb655d63ff3db207c0d35318535731c5b | CC(=O)O[14CH2]c1ccccc1 | CC(C)=CCCC(C)CC=O | sensitization | direct_skin_reaction | d2072ca59d41697ef11de5255151810622cccf8e2810f83f60c2c96b491f67c3 | ext_157 | ext_18 | 0032da602b79f10bd9959dd88187c3e3264bd9e7b8736b0095f619d8ce9cb5e2 | 66ab175a293ab7522117ee1a57f474bca852a8462e17eeddf605966f006415ec | {
"transfer": 0.8780487804878049,
"nontransfer": 0.12195121951219512
} | {
"soft_targets": {
"(A)": 0.8780487804878049,
"(B)": 0.12195121951219512
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.6690496289808849,
"... | 0.66905 | 0.66905 | 0.115385 | 0.121951 | 0.878049 | 0.121951 | 0.995927 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","closed epicutaneous test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.713572 | -3.713572 | 0.038462 | null | null | count_logit | logit_response | null | null | -3.044522 | -3.044522 | 0.153846 | null | null | count_logit | logit_response | mean response score 0.0 | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C</SMILES>
endpoint: No Expected Sensitization Induction Level (NESIL)
known measurement: 12000
un... | (B) | train | skin_reaction:cbdf69f0024c3179158959565af15ea1388f76ba1e4ae38f328f0627e7308772 | skin_reaction:fd720df93fcd3fc487902f6495b6c33c0ab08caaf906e5f515997b8d2060ee94 | c1ccc(COCc2ccccc2)cc1 | CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C | nesil | sensitization_aop | 6100e30127e0d4e271c2d647c02f7fa9c2af1520cca540dbdefa14c970494f1a | ext_100 | ext_1 | 04b83d417a963c2fa7cd7683cb08c3bcc9b27e287b32952741ad56cc9367d1b0 | 7752786deb5f7e15f272953cd67087c0d1a6f159053adf887c94d22a6e015115 | {
"transfer": 0.25055268975681644,
"nontransfer": 0.7494473102431836
} | {
"soft_targets": {
"(A)": 0.25055268975681644,
"(B)": 0.7494473102431836
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 9700,
"calibration_sample_s... | 9,700 | 9,700 | 0.526316 | 0.749447 | 0.250553 | 0.749447 | 11,557.478142 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","nesil","µg/cm^2","adverse_outcome_skin_sensitization","nesil","human","absolute","none"] | null | 1 | finite_scalar_value | 2,300 | 2,300 | 0.407895 | null | null | null | µg/cm^2 | 2300 | µg/cm^2 | 12,000 | 12,000 | 0.934211 | null | null | null | µg/cm^2 | 12000 | µg/cm^2 | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=CC=Cc1ccccc1</SMILES>
endpoint: NESIL
known measurement: 590
unit: µg/cm^2
assay type: human NESIL
AOP event: adverse_outcome_... | (A) | train | skin_reaction:cbdf69f0024c3179158959565af15ea1388f76ba1e4ae38f328f0627e7308772 | skin_reaction:a53cec9d70afcbae139d895374a17a6bce6504957c543c1767abf23b23cf2ff7 | c1ccc(COCc2ccccc2)cc1 | O=CC=Cc1ccccc1 | nesil | sensitization_aop | 50e446d88430dd52b2e1c3c209e688f874b72b440eb2d677de449e5a897ffc63 | ext_100 | ext_1 | 04b83d417a963c2fa7cd7683cb08c3bcc9b27e287b32952741ad56cc9367d1b0 | fcd341f1a1a37dd9f8868ff87df59e6a01675808af07fdfe6f5b4d68dded2653 | {
"transfer": 0.5128960943257184,
"nontransfer": 0.48710390567428163
} | {
"soft_targets": {
"(A)": 0.5128960943257184,
"(B)": 0.48710390567428163
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1710,
"calibration_sample_s... | 1,710 | 1,710 | 0.315789 | 0.487104 | 0.512896 | 0.487104 | 11,557.478142 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","nesil","µg/cm^2","adverse_outcome_skin_sensitization","nesil","human","absolute","none"] | null | 1 | finite_scalar_value | 2,300 | 2,300 | 0.407895 | null | null | null | µg/cm^2 | 2300 | µg/cm^2 | 590 | 590 | 0.092105 | null | null | null | µg/cm^2 | 590 | µg/cm^2 | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=c1ccc2ccccc2o1</SMILES>
endpoint: Skin sensitization induction level (NESIL)
known measurement: 3500
unit: µg/cm^2
assay type:... | (A) | train | skin_reaction:cbdf69f0024c3179158959565af15ea1388f76ba1e4ae38f328f0627e7308772 | skin_reaction:cb5fcd399c70c6a4dc9a1cee45ac36d02ee28af78793eb8475aaf2074852a508 | c1ccc(COCc2ccccc2)cc1 | O=c1ccc2ccccc2o1 | nesil | sensitization_aop | 2bdfd1633cae760b33aa3f08050f940528b592e65921e777eb0db55d61037f53 | ext_100 | ext_1 | 04b83d417a963c2fa7cd7683cb08c3bcc9b27e287b32952741ad56cc9367d1b0 | 792d0d39d65c5c1765445cde4586d2ac92f9dcf8979f30d481bfc49df45909c8 | {
"transfer": 0.6182756079587325,
"nontransfer": 0.3817243920412675
} | {
"soft_targets": {
"(A)": 0.6182756079587325,
"(B)": 0.3817243920412675
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1200,
"calibration_sample_st... | 1,200 | 1,200 | 0.223684 | 0.381724 | 0.618276 | 0.381724 | 11,557.478142 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","nesil","µg/cm^2","adverse_outcome_skin_sensitization","nesil","human","absolute","none"] | null | 1 | finite_scalar_value | 2,300 | 2,300 | 0.407895 | null | null | null | µg/cm^2 | 2300 | µg/cm^2 | 3,500 | 3,500 | 0.631579 | null | null | null | µg/cm^2 | 3500 | µg/cm^2 | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>OCC=Cc1ccccc1</SMILES>
endpoint: No Expected Sensitization Induction Level (NESIL)
known measurement: 2900
unit: µg/cm^2
assay t... | (A) | train | skin_reaction:cbdf69f0024c3179158959565af15ea1388f76ba1e4ae38f328f0627e7308772 | skin_reaction:d2d76d6292dba1160655668339167a2e2ecf409ea264edafbe1b961975a64de7 | c1ccc(COCc2ccccc2)cc1 | OCC=Cc1ccccc1 | nesil | sensitization_aop | de9432b7753cefb723760ccc8e3d9b93b953fcea6ece897beabf87a59fa54eb9 | ext_100 | ext_1 | 04b83d417a963c2fa7cd7683cb08c3bcc9b27e287b32952741ad56cc9367d1b0 | b43a3b617badaf6dbc42d234b53000205ecfeac0b9c79eceb01cf2070e838fec | {
"transfer": 0.873249815770081,
"nontransfer": 0.12675018422991902
} | {
"soft_targets": {
"(A)": 0.873249815770081,
"(B)": 0.12675018422991902
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 600,
"calibration_sample_sta... | 600 | 600 | 0.092105 | 0.12675 | 0.87325 | 0.12675 | 11,557.478142 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","nesil","µg/cm^2","adverse_outcome_skin_sensitization","nesil","human","absolute","none"] | null | 1 | finite_scalar_value | 2,300 | 2,300 | 0.407895 | null | null | null | µg/cm^2 | 2300 | µg/cm^2 | 2,900 | 2,900 | 0.5 | null | null | null | µg/cm^2 | 2900 | µg/cm^2 | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC(=O)Nc1ccc(O)cc1</SMILES>
endpoint: permeability_coefficient
known measurement: 2.56 ± 1.13
unit: ×10^-4 cm/h
study design: ex... | (B) | train | skin_reaction:f1bb224befd96b1b5d65249b4160767ea850e20781ca3553b4545444accdd7ce | skin_reaction:34158df7748e323efa7ea23f79eae972d7cb67bd592f41480a76605eb7063af5 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | CC(=O)Nc1ccc(O)cc1 | permeability_coefficient | skin_exposure | ded0086f66c5a5c3db329303303dd190a0517beac0fa8af433453d3e4d0a9459 | ext_6 | ext_5 | 03e4032bf69ecc982e36b96c7a10b6c77e46d12b689a2ba6ec2e39da339a57f9 | 269b1060e2ad7c368ade35099c21711c2388e633df101d3458047dd56c6348c0 | {
"transfer": 0.1600116584086273,
"nontransfer": 0.8399883415913727
} | {
"soft_targets": {
"(A)": 0.1600116584086273,
"(B)": 0.8399883415913727
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.00007215111111099999,
"calibration... | 0.000072 | 0.000072 | 0.569231 | 0.839988 | 0.160012 | 0.839988 | 0.294788 | skin_reaction | skin_exposure | continuous | ["skin_exposure","permeability_coefficient","cm/s","ex vivo","rabbit","absolute","none"] | null | 1 | finite_scalar_value | 0.000072 | 0.000072 | 0.776923 | null | null | null | cm/s | 0.26 ± 0.02 | cm/h | 0 | 0 | 0.207692 | null | null | null | cm/s | 2.56 ± 1.13 | ×10^-4 cm/h | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O</SMILES>
endpoint: permeability_coefficient
known measurement: 1.20 × 10^-3
unit: cm h-1
study de... | (B) | train | skin_reaction:f1bb224befd96b1b5d65249b4160767ea850e20781ca3553b4545444accdd7ce | skin_reaction:973070f56a2e039431dfd204a230aaf27a444674f045429d2e8e2f840da90c47 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O | permeability_coefficient | skin_exposure | a492108d72f0998fc78d211528eb029d1b451d17df5a960fbf7a1fa0512df3a3 | ext_6 | ext_25 | 03e4032bf69ecc982e36b96c7a10b6c77e46d12b689a2ba6ec2e39da339a57f9 | fa0d657a228c081aeba565a434c1c25eba452a4a97ecc72bf4d0fa601a7fbe7f | {
"transfer": 0.4281550568347421,
"nontransfer": 0.5718449431652579
} | {
"soft_targets": {
"(A)": 0.4281550568347421,
"(B)": 0.5718449431652579
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.000071888888889,
"calibration_samp... | 0.000072 | 0.000072 | 0.353846 | 0.571845 | 0.428155 | 0.571845 | 0.294788 | skin_reaction | skin_exposure | continuous | ["skin_exposure","permeability_coefficient","cm/s","ex vivo","rabbit","absolute","none"] | null | 1 | finite_scalar_value | 0.000072 | 0.000072 | 0.776923 | null | null | null | cm/s | 0.26 ± 0.02 | cm/h | 0 | 0 | 0.423077 | null | null | null | cm/s | 1.20 × 10^-3 | cm h-1 | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC(C)Cc1ccc(C(C)C(=O)O)cc1</SMILES>
endpoint: permeability_coefficient
known measurement: 89.4 ± 12.29
unit: ×10^-4 cm/h
study d... | (A) | train | skin_reaction:f1bb224befd96b1b5d65249b4160767ea850e20781ca3553b4545444accdd7ce | skin_reaction:27f5c15c58d1c200ac944145de15dd46bb48d4836ddcfd3a0d92cb182ecbb110 | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | CC(C)Cc1ccc(C(C)C(=O)O)cc1 | permeability_coefficient | skin_exposure | 0835c70617afd660d6a8aa9d792bd18ff225a911fed12593e53dc221850adaf1 | ext_6 | ext_17 | 03e4032bf69ecc982e36b96c7a10b6c77e46d12b689a2ba6ec2e39da339a57f9 | 3c74dde8c0505c757fe7105df8d10731680cd034e67bedfa9edb52cc7f29aea9 | {
"transfer": 0.7274846983386767,
"nontransfer": 0.2725153016613233
} | {
"soft_targets": {
"(A)": 0.7274846983386767,
"(B)": 0.2725153016613233
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.00006973888888899999,
"calibration... | 0.00007 | 0.00007 | 0.184615 | 0.272515 | 0.727485 | 0.272515 | 0.294788 | skin_reaction | skin_exposure | continuous | ["skin_exposure","permeability_coefficient","cm/s","ex vivo","rabbit","absolute","none"] | null | 1 | finite_scalar_value | 0.000072 | 0.000072 | 0.776923 | null | null | null | cm/s | 0.26 ± 0.02 | cm/h | 0.000002 | 0.000002 | 0.592308 | null | null | null | cm/s | 89.4 ± 12.29 | ×10^-4 cm/h | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1</SMILES>
endpoint: permeability_coefficient
known measurement: 7.22 ± 0.66
unit... | (A) | train | skin_reaction:f1bb224befd96b1b5d65249b4160767ea850e20781ca3553b4545444accdd7ce | skin_reaction:0ea6d6a232a4894c3e40fda559a9e42295b1886d0025f81480c782a71c9c7b6a | CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1 | CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1 | permeability_coefficient | skin_exposure | daa99199525296f73569745cca22bcfd8df217fb896553e34a5198bacad0d1d0 | ext_6 | ext_8 | 03e4032bf69ecc982e36b96c7a10b6c77e46d12b689a2ba6ec2e39da339a57f9 | d44f13eb4324590912341c12df4d476026427ac4a88d5371f311e92dfd176248 | {
"transfer": 0.8886621976100262,
"nontransfer": 0.11133780238997382
} | {
"soft_targets": {
"(A)": 0.8886621976100262,
"(B)": 0.11133780238997382
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.00193333333333356,
"calibration_s... | 0.001933 | 0.001933 | 0.092308 | 0.111338 | 0.888662 | 0.111338 | 0.294788 | skin_reaction | skin_exposure | continuous | ["skin_exposure","permeability_coefficient","cm/s","ex vivo","rabbit","absolute","none"] | null | 1 | finite_scalar_value | 0.000072 | 0.000072 | 0.776923 | null | null | null | cm/s | 0.26 ± 0.02 | cm/h | 0.002006 | 0.002006 | 0.869231 | null | null | null | cm/s | 7.22 ± 0.66 | cm/h | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCCC#CC(=O)OC</SMILES>
endpoint: sensitization
assay or test: Buehler test
species or population: guinea pig
dose or concentra... | (B) | train | skin_reaction:a90f3f74bee082c105d1ee6974601cf2fc65707a9b07d9113fc7335d70fdcf8d | skin_reaction:6305722d90862844d104d471c80ce9e21452acf75d8f3f23d029757c5434f389 | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | CCCCCC#CC(=O)OC | sensitization | direct_skin_reaction | 4305070f7f2f07bca9f1b7d78d05459f547e017a4b5d7258993d1acbffe2a36e | ext_36 | ext_18 | 035e8d4d2672b043dead6221253fe4d586c9030e620e30e0793c0c34d2beda5f | b9e9ae907fb6849130b98054ecd817e4b43d63c1fd1f9fedc2e543df0e87ef25 | {
"transfer": 0.17743509662307244,
"nontransfer": 0.8225649033769276
} | {
"soft_targets": {
"(A)": 0.17743509662307244,
"(B)": 0.8225649033769276
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 3.8468689102483604,
"... | 3.846869 | 3.846869 | 0.58 | 0.822565 | 0.177435 | 0.822565 | 2.047654 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","buehler test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.044522 | -3.044522 | 0.293333 | null | null | count_logit | logit_response | null | null | 0.802346 | 0.802346 | 0.873333 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>OCC=Cc1ccccc1</SMILES>
endpoint: sensitization
assay or test: Buehler skin sensitization study
species or population: guinea pig... | (B) | train | skin_reaction:a90f3f74bee082c105d1ee6974601cf2fc65707a9b07d9113fc7335d70fdcf8d | skin_reaction:3f8e55a55c432eced47db1cf87ee853cfd27eb9bd54255d698c934ed853f756a | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | OCC=Cc1ccccc1 | sensitization | direct_skin_reaction | 3f386d90938239fe0c67608f510cbece7d0e1b0365db84e8e12d3e0d5576270e | ext_36 | ext_223 | 035e8d4d2672b043dead6221253fe4d586c9030e620e30e0793c0c34d2beda5f | f88cd18dd3dd5ea9766459eae8baf38eb6811589987b4e5a4b3b13efccf17c87 | {
"transfer": 0.4159672067148156,
"nontransfer": 0.5840327932851844
} | {
"soft_targets": {
"(A)": 0.4159672067148156,
"(B)": 0.5840327932851844
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1.8207470061013074,
"c... | 1.820747 | 1.820747 | 0.366667 | 0.584033 | 0.415967 | 0.584033 | 2.047654 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","buehler test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.044522 | -3.044522 | 0.293333 | null | null | count_logit | logit_response | null | null | -1.223775 | -1.223775 | 0.66 | null | null | count_logit | logit_response | null | null | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl</SMILES>
endpoint: sensitization
assay or test: modified Beuhler's techniqu... | (A) | train | skin_reaction:a90f3f74bee082c105d1ee6974601cf2fc65707a9b07d9113fc7335d70fdcf8d | skin_reaction:4e528bca01f03cf8a9b1caf1943ad4210e15118c95fdfeae8fd9ae216cf47b1a | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | O=C(N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl | sensitization | direct_skin_reaction | 0818f6b8f6ce7dc64341f221edc955752c7f28e197fbad99bf1ac37878a5e9c3 | ext_36 | ext_10 | 035e8d4d2672b043dead6221253fe4d586c9030e620e30e0793c0c34d2beda5f | 8b5ced329f3833205b0969caa683e9955740219dc85a8ab0348dbf76ced55b8c | {
"transfer": 0.6492289674019129,
"nontransfer": 0.35077103259808706
} | {
"soft_targets": {
"(A)": 0.6492289674019129,
"(B)": 0.35077103259808706
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1.198695747225092,
"c... | 1.198696 | 1.198696 | 0.2 | 0.350771 | 0.649229 | 0.350771 | 2.047654 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","buehler test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.044522 | -3.044522 | 0.293333 | null | null | count_logit | logit_response | null | null | -1.845827 | -1.845827 | 0.493333 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>OCC=Cc1ccccc1</SMILES>
endpoint: sensitization
assay or test: Buehler test
species or population: guinea pig (10 animals)
dose o... | (A) | train | skin_reaction:a90f3f74bee082c105d1ee6974601cf2fc65707a9b07d9113fc7335d70fdcf8d | skin_reaction:f714af5ba01325a6802569040b75da45eb19d6325152459aec8a54a89fbab99b | CCCCCCCCCCCCCCCC[N+](C)(C)C.[Br-] | OCC=Cc1ccccc1 | sensitization | direct_skin_reaction | 0d43a7b6baca1701f3fb6a3c16994cc5f268f0ab1d82b89b3b0a4b58861b76b4 | ext_36 | ext_225 | 035e8d4d2672b043dead6221253fe4d586c9030e620e30e0793c0c34d2beda5f | e68b72a24cbfd2149231d533a09bfa0e744e0f87c4211cb19547c17ce5359640 | {
"transfer": 0.999999,
"nontransfer": 0.0000010000000000287557
} | {
"soft_targets": {
"(A)": 0.999999,
"(B)": 0.0000010000000000287557
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0,
"calibration_sample_sta... | 0 | 0 | 0 | 0 | 0.999999 | 0.000001 | 2.047654 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","buehler test","guinea pig","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.044522 | -3.044522 | 0.293333 | null | null | count_logit | logit_response | null | null | -3.044522 | -3.044522 | 0.293333 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCCCCC/C=C\CCCCCCCC(=O)O</SMILES>
endpoint: EC3
known measurement: 29.7
unit: %
assay type: LLNA
AOP event: adverse_outcome_sk... | (B) | train | skin_reaction:85966ed0121acb0639de1139a38c636786953efe3781d2506661b23b8a3f3feb | skin_reaction:28035c1eec4c731c862c0eaaaf1828771c9812b6cfe60d149d9704f2c62f9321 | [Cu+2].[O]=[Cr](=[O])([O-])[O-] | CCCCCCCC/C=C\CCCCCCCC(=O)O | llna_ec3 | sensitization_aop | 23fee9b5e4418c08cb71b536b7779f2282f4e0ca30ce3b78acc56fe5577f77e4 | ext_18 | ext_35 | 01c118abef85b501cb151e20f0f543255c5e85f85db2dff8db12540d5065c547 | 9b25bcc1c7b4fefc8acb5a142abbdd7d43e14d1150dfb34c686ed0e4f876c76e | {
"transfer": 0.07172800522648082,
"nontransfer": 0.9282719947735192
} | {
"soft_targets": {
"(A)": 0.07172800522648082,
"(B)": 0.9282719947735192
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 29.4,
"calibration_sample_s... | 29.4 | 29.4 | 0.734536 | 0.928272 | 0.071728 | 0.928272 | 12.362702 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","llna_ec3","%","adverse_outcome_skin_sensitization","llna","mouse","absolute","none"] | null | 1 | finite_scalar_value | 0.3 | 0.3 | 0.203608 | null | null | null | % | 0.3 | % | 29.7 | 29.7 | 0.938144 | null | null | null | % | 29.7 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1</SMILES>
endpoint: EC3
known measurement: 6.4
unit: %
assay type: LLNA
AOP eve... | (B) | train | skin_reaction:85966ed0121acb0639de1139a38c636786953efe3781d2506661b23b8a3f3feb | skin_reaction:b477a91a3e0cfb5183b34a5c296690ea371252b4c7d68cc5fcc21737d32b7fa2 | [Cu+2].[O]=[Cr](=[O])([O-])[O-] | O=[N+]([O-])c1ccc(S(=O)(=O)[O-])c([N+](=O)[O-])c1 | llna_ec3 | sensitization_aop | 6d1d49d2c6030f60f9cd64baf3c17b497906a1b1663c7d6098ea5d53a87c8793 | ext_18 | ext_63 | 01c118abef85b501cb151e20f0f543255c5e85f85db2dff8db12540d5065c547 | 768d45defecc6621199c00472d9993d7b51a461f2bdb9312947fe5096c96aa06 | {
"transfer": 0.31089394599303133,
"nontransfer": 0.6891060540069687
} | {
"soft_targets": {
"(A)": 0.31089394599303133,
"(B)": 0.6891060540069687
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 6.1000000000000005,
"calibr... | 6.1 | 6.1 | 0.448454 | 0.689106 | 0.310894 | 0.689106 | 12.362702 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","llna_ec3","%","adverse_outcome_skin_sensitization","llna","mouse","absolute","none"] | null | 1 | finite_scalar_value | 0.3 | 0.3 | 0.203608 | null | null | null | % | 0.3 | % | 6.4 | 6.4 | 0.652062 | null | null | null | % | 6.4 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC1=NSCC1=O</SMILES>
endpoint: EC3 value
known measurement: 1.154
unit: %
assay type: LLNA
AOP event: adverse_outcome_skin_sensi... | (A) | train | skin_reaction:85966ed0121acb0639de1139a38c636786953efe3781d2506661b23b8a3f3feb | skin_reaction:8a1a1277f693fd64883413c1da0216ce77956d6f87d7dda566ef932b7ea584ae | [Cu+2].[O]=[Cr](=[O])([O-])[O-] | CC1=NSCC1=O | llna_ec3 | sensitization_aop | 43637a641e5e5f29d1ede191af6fccec8522adee5c00708149999d1360da8592 | ext_18 | ext_13 | 01c118abef85b501cb151e20f0f543255c5e85f85db2dff8db12540d5065c547 | d181590cf98469ae727771b83bb9617649ef31a7afae12d8d051f6d1ca6796bd | {
"transfer": 0.721336019163763,
"nontransfer": 0.278663980836237
} | {
"soft_targets": {
"(A)": 0.721336019163763,
"(B)": 0.278663980836237
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.8539999999999999,
"calibrati... | 0.854 | 0.854 | 0.159794 | 0.278664 | 0.721336 | 0.278664 | 12.362702 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","llna_ec3","%","adverse_outcome_skin_sensitization","llna","mouse","absolute","none"] | null | 1 | finite_scalar_value | 0.3 | 0.3 | 0.203608 | null | null | null | % | 0.3 | % | 1.154 | 1.154 | 0.363402 | null | null | null | % | 1.154 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=CC=Cc1ccccc1</SMILES>
endpoint: EC3 value
known measurement: 0.5
unit: %
assay type: LLNA
AOP event: adverse_outcome_skin_sens... | (A) | train | skin_reaction:85966ed0121acb0639de1139a38c636786953efe3781d2506661b23b8a3f3feb | skin_reaction:46a1d8fc857821ab840a18aba6c1678a7fcf2c858b4093875b156a6113fdeb43 | [Cu+2].[O]=[Cr](=[O])([O-])[O-] | O=CC=Cc1ccccc1 | llna_ec3 | sensitization_aop | 5b841b3298c76eff2bb6a7c3002b804656deeeeb3df5d635479e67c5c01215b0 | ext_18 | ext_191 | 01c118abef85b501cb151e20f0f543255c5e85f85db2dff8db12540d5065c547 | a0b3e5de29dcd77316232650ac6dcb7ab018834da13425d08ed655c6252c802c | {
"transfer": 0.9010235191637631,
"nontransfer": 0.09897648083623689
} | {
"soft_targets": {
"(A)": 0.9010235191637631,
"(B)": 0.09897648083623689
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.2,
"calibration_sample_st... | 0.2 | 0.2 | 0.056701 | 0.098976 | 0.901024 | 0.098976 | 12.362702 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","llna_ec3","%","adverse_outcome_skin_sensitization","llna","mouse","absolute","none"] | null | 1 | finite_scalar_value | 0.3 | 0.3 | 0.203608 | null | null | null | % | 0.3 | % | 0.5 | 0.5 | 0.260309 | null | null | null | % | 0.5 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>N</SMILES>
endpoint: flux
known measurement: 170
unit: nmol cm^-2 h^-1
study design: ex_vivo
skin source: Xenopus laevis dorsal ... | (B) | train | skin_reaction:27c661293f7a7b87422f800cf6700b019b88c8fc3eb67757492c5dc5b29d5e7a | skin_reaction:c1d2e8130a373405809808dd3cf35af65ca678a42071410e0457f7f05ab0cd65 | NC(N)=O | N | flux | skin_exposure | cb5bde5ab9a3f6ecf2f49af30ce7a3189edaebb016e33674838e78ba5e19eb2a | ext_13 | ext_4 | 0580c20bfd5ef5b9d0d2312c12c95b92f238d4b9f33a411b2670c2fbfcf0ca9e | 141be6382d02b67c03ee58444d4fa0ee6addd43a2ae0815900af23274bee0fe8 | {
"transfer": 0.05982905982905984,
"nontransfer": 0.9401709401709402
} | {
"soft_targets": {
"(A)": 0.05982905982905984,
"(B)": 0.9401709401709402
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 168,
"calibration_sample_standard_d... | 168 | 168 | 0.807692 | 0.940171 | 0.059829 | 0.940171 | 66.959123 | skin_reaction | skin_exposure | continuous | ["skin_exposure","flux","nmol/cm^2·h","ex vivo","xenopus","absolute","none"] | null | 1 | finite_scalar_value | 2 | 2 | 0.019231 | null | null | null | nmol/cm^2·h | 2 ± 1 | nmol cm^-2 h^-1 | 170 | 170 | 0.826923 | null | null | null | nmol/cm^2·h | 170 | nmol cm^-2 h^-1 | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>N</SMILES>
endpoint: flux
known measurement: ca. 35
unit: nmol cm^-2 h^-1
study design: ex_vivo
skin source: Xenopus laevis skin... | (A) | train | skin_reaction:27c661293f7a7b87422f800cf6700b019b88c8fc3eb67757492c5dc5b29d5e7a | skin_reaction:8ae85774ca03bc7dfe72d66fbcf042d46bad2c6e045ef69bfa9adb320a06043a | NC(N)=O | N | flux | skin_exposure | 0e90732f6403b9c968baf8f0079a99051af6db847001d1c519c215883230dc66 | ext_13 | ext_17 | 0580c20bfd5ef5b9d0d2312c12c95b92f238d4b9f33a411b2670c2fbfcf0ca9e | 6d04eb44fe724007a5cdc44013df3475b13799bbaba00e964c68849cf5138221 | {
"transfer": 0.7606837606837606,
"nontransfer": 0.23931623931623935
} | {
"soft_targets": {
"(A)": 0.7606837606837606,
"(B)": 0.23931623931623935
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 33,
"calibration_sample_standard_de... | 33 | 33 | 0.153846 | 0.239316 | 0.760684 | 0.239316 | 66.959123 | skin_reaction | skin_exposure | continuous | ["skin_exposure","flux","nmol/cm^2·h","ex vivo","xenopus","absolute","none"] | null | 1 | finite_scalar_value | 2 | 2 | 0.019231 | null | null | null | nmol/cm^2·h | 2 ± 1 | nmol cm^-2 h^-1 | 35 | 35 | 0.173077 | null | null | null | nmol/cm^2·h | ca. 35 | nmol cm^-2 h^-1 | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC(C)=CCCC(C)=CCCC(C)=CCO</SMILES>
endpoint: sensitization
assay or test: MAX
species or population: human volunteers
dose or co... | (B) | train | skin_reaction:af1e5fb40bdc677be598b42844fc99eed56c5764b5139a31dc593333db521dac | skin_reaction:8db3d15b17994ac6019d01e91dab5af32ee493016040508e46a33f4dbd0ddc41 | O=C(OCc1ccccc1)c1ccccc1O | CC(C)=CCCC(C)=CCCC(C)=CCO | sensitization | direct_skin_reaction | b0b467e73bcdd38f82c836e1e60731692a68e7adcdb860d918c7d17c46608edc | ext_75 | ext_32 | 0268552868d0c6b41b49a9aad5409e28dd694d1922d7da55f5470694fb04a0d2 | 9a55f3e921ec1810b8c9bf849d0f1d542a9e63226bfbc6b2bc9b2a67d9282290 | {
"transfer": 0.06989247311827962,
"nontransfer": 0.9301075268817204
} | {
"soft_targets": {
"(A)": 0.06989247311827962,
"(B)": 0.9301075268817204
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 3.028957921182311,
"c... | 3.028958 | 3.028958 | 0.671429 | 0.930108 | 0.069892 | 0.930108 | 1.090086 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","gpmt","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.931826 | -3.931826 | 0.314286 | null | null | count_logit | logit_response | null | null | -0.902868 | -0.902868 | 0.985714 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>OCC=Cc1ccccc1</SMILES>
endpoint: sensitization
assay or test: maximization test (hydrophilic ointment)
species or population: he... | (B) | train | skin_reaction:af1e5fb40bdc677be598b42844fc99eed56c5764b5139a31dc593333db521dac | skin_reaction:5d52132e684ad0fc55479184260932fa14430cabf09376eaddf72b037221b413 | O=C(OCc1ccccc1)c1ccccc1O | OCC=Cc1ccccc1 | sensitization | direct_skin_reaction | 09a61df9e8f3b66b5598647fa5504665581dd64972aad7a0afdc9d257affff2b | ext_75 | ext_81 | 0268552868d0c6b41b49a9aad5409e28dd694d1922d7da55f5470694fb04a0d2 | f328f378766b416393f3b7a463d9966fb0fc553a2fcd9c821b5b746d72e7ec19 | {
"transfer": 0.40107526881720434,
"nontransfer": 0.5989247311827957
} | {
"soft_targets": {
"(A)": 0.40107526881720434,
"(B)": 0.5989247311827957
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1.6911159434483674,
"... | 1.691116 | 1.691116 | 0.385714 | 0.598925 | 0.401075 | 0.598925 | 1.090086 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","gpmt","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.931826 | -3.931826 | 0.314286 | null | null | count_logit | logit_response | null | null | -2.24071 | -2.24071 | 0.7 | null | null | count_logit | logit_response | null | null | false | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC/C=C\CCOC(=O)c1ccccc1O</SMILES>
endpoint: sensitization
assay or test: MAX
species or population: human volunteers
dose or con... | (A) | train | skin_reaction:af1e5fb40bdc677be598b42844fc99eed56c5764b5139a31dc593333db521dac | skin_reaction:da52be5e74c0bcd891d1ddcefc14c7e99803e304f8f7e8765fd168618989f0a6 | O=C(OCc1ccccc1)c1ccccc1O | CC/C=C\CCOC(=O)c1ccccc1O | sensitization | direct_skin_reaction | 109fad0fd1df806f6d3503cd731503cb50b533f181a108167c0a945a36405caa | ext_75 | ext_85 | 0268552868d0c6b41b49a9aad5409e28dd694d1922d7da55f5470694fb04a0d2 | bcd28954573b7a7a1c0cfc8d06d24e156e76ec7a716c93a2a00a260c8900e511 | {
"transfer": 0.999999,
"nontransfer": 0.0000010000000000287557
} | {
"soft_targets": {
"(A)": 0.999999,
"(B)": 0.0000010000000000287557
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0,
"calibration_sample_sta... | 0 | 0 | 0 | 0 | 0.999999 | 0.000001 | 1.090086 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","gpmt","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.931826 | -3.931826 | 0.314286 | null | null | count_logit | logit_response | null | null | -3.931826 | -3.931826 | 0.314286 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC(C)=CCCC(C)=CCCC(C)=CCO</SMILES>
endpoint: sensitization
assay or test: MAX
species or population: human volunteers
dose or co... | (A) | train | skin_reaction:af1e5fb40bdc677be598b42844fc99eed56c5764b5139a31dc593333db521dac | skin_reaction:08c1bc2874ffacf055f1e529c2441a4f7c13b06f751efc2516a84cdecab05bbc | O=C(OCc1ccccc1)c1ccccc1O | CC(C)=CCCC(C)=CCCC(C)=CCO | sensitization | direct_skin_reaction | c7d6cadbae325a744c2972f6fe7cbcefe39c7559ef200d1f3ba0b14d0992275d | ext_75 | ext_28 | 0268552868d0c6b41b49a9aad5409e28dd694d1922d7da55f5470694fb04a0d2 | d3ca90f5e00ce707a519c2c2e3fa3b39eec2918978b459d0358fa0c5c605907a | {
"transfer": 0.999999,
"nontransfer": 0.0000010000000000287557
} | {
"soft_targets": {
"(A)": 0.999999,
"(B)": 0.0000010000000000287557
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0,
"calibration_sample_sta... | 0 | 0 | 0 | 0 | 0.999999 | 0.000001 | 1.090086 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","sensitization","logit_response","gpmt","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | -3.931826 | -3.931826 | 0.314286 | null | null | count_logit | logit_response | null | null | -3.931826 | -3.931826 | 0.314286 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=C1CCCCCCCCCCOCCCCO1</SMILES>
endpoint: contact sensitization
known measurement: 0
unit: %
assay type: Diagnostic patch test
AO... | (B) | train | skin_reaction:50064e4a6322b17fc28785106f665593fc0302bb9a7b06e9ea316cccadac4fe9 | skin_reaction:8dcadf429ac1a98fba0ba33b468d41e272afc0c54b1273821c99b4adb55c0288 | CC(=O)OCc1ccccc1 | O=C1CCCCCCCCCCOCCCCO1 | clinical_sensitization_incidence | sensitization_aop | a76704419f21cf12c320a6154b19838f65467892d6a487303a1dc2ac1bcfe281 | ext_85 | ext_71 | 0875accc69b77ab3f82c199eb088d93371f37ea940665a6942c14f935c88c285 | a87d880ba565f9a5cbe4854ce28ca49d7880660798e9fa0ad1c82e4fc1fa5fe8 | {
"transfer": 0.041825095057034134,
"nontransfer": 0.9581749049429659
} | {
"soft_targets": {
"(A)": 0.041825095057034134,
"(B)": 0.9581749049429659
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 5.3,
"calibration_sample_s... | 5.3 | 5.3 | 0.81 | 0.958175 | 0.041825 | 0.958175 | 14.079803 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","clinical_sensitization_incidence","%","adverse_outcome_skin_sensitization","patch test","human","endpoint_defined_ratio","other_explicit"] | null | 1 | finite_scalar_value | 5.3 | 5.3 | 0.93 | null | null | null | % | 5.3 | % | 0 | 0 | 0.12 | null | null | null | % | 0 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCCCCCC[Si](OCC)(OCC)OC(C)CCCCCCCC</SMILES>
endpoint: skin sensitization reaction
known measurement: 0.3
unit: %
assay type: D... | (B) | train | skin_reaction:50064e4a6322b17fc28785106f665593fc0302bb9a7b06e9ea316cccadac4fe9 | skin_reaction:7db0abd113c4859cae349d125ce9030756f9b3b70007e5bafe8d126f065a72d7 | CC(=O)OCc1ccccc1 | CCCCCCCCC[Si](OCC)(OCC)OC(C)CCCCCCCC | clinical_sensitization_incidence | sensitization_aop | cb82e1bc4723a4d28c4de727efd8e9ea4feae007990e01f806a3ab483ab15aef | ext_85 | ext_13 | 0875accc69b77ab3f82c199eb088d93371f37ea940665a6942c14f935c88c285 | b10577adc2f5b43e203d7c56a4c2da30ba468fc3b011005351d1bed6a2d0a3a7 | {
"transfer": 0.155893536121673,
"nontransfer": 0.844106463878327
} | {
"soft_targets": {
"(A)": 0.155893536121673,
"(B)": 0.844106463878327
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 5,
"calibration_sample_standar... | 5 | 5 | 0.65 | 0.844106 | 0.155894 | 0.844106 | 14.079803 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","clinical_sensitization_incidence","%","adverse_outcome_skin_sensitization","patch test","human","endpoint_defined_ratio","other_explicit"] | null | 1 | finite_scalar_value | 5.3 | 5.3 | 0.93 | null | null | null | % | 5.3 | % | 0.3 | 0.3 | 0.28 | null | null | null | % | 0.3 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1</SMILES>
endpoint: skin sensitization (diagnostic patch test reaction)
known measurement: 1.... | (B) | train | skin_reaction:50064e4a6322b17fc28785106f665593fc0302bb9a7b06e9ea316cccadac4fe9 | skin_reaction:722bf0bdecfbb54e489fa7dcb0e0ca1075715bb492aa0b9b7b8f7c97d06d1435 | CC(=O)OCc1ccccc1 | Nc1ccn(C[C@H]2COP(=O)(O)CO2)c(=O)n1 | clinical_sensitization_incidence | sensitization_aop | 207ebaac21fa6b5775c43894abbab82b035ab971c4d5658eba16f714d049c830 | ext_85 | ext_8 | 0875accc69b77ab3f82c199eb088d93371f37ea940665a6942c14f935c88c285 | 502fba170335843a0cb91133559b280609404b500eac73c7cb4f32751216f579 | {
"transfer": 0.37452471482889726,
"nontransfer": 0.6254752851711027
} | {
"soft_targets": {
"(A)": 0.37452471482889726,
"(B)": 0.6254752851711027
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 4.02,
"calibration_sample_s... | 4.02 | 4.02 | 0.46 | 0.625475 | 0.374525 | 0.625475 | 14.079803 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","clinical_sensitization_incidence","%","adverse_outcome_skin_sensitization","patch test","human","endpoint_defined_ratio","other_explicit"] | null | 1 | finite_scalar_value | 5.3 | 5.3 | 0.93 | null | null | null | % | 5.3 | % | 1.28 | 1.28 | 0.47 | null | null | null | % | 1.28 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].[Au+3].[Na+]</SMILES>
endpoint: patch test reaction
known measurement: 12.4
unit... | (A) | train | skin_reaction:50064e4a6322b17fc28785106f665593fc0302bb9a7b06e9ea316cccadac4fe9 | skin_reaction:765e6b1e8f316791bb7156b766b20993a5cab99f6a9f6020e657fe0455d9036c | CC(=O)OCc1ccccc1 | O=C([O-])CC(S)C(=O)[O-].O=C([O-])CC(S)C(=O)[O-].[Au+3].[Na+] | clinical_sensitization_incidence | sensitization_aop | 93ab07bdc7f8249522de642547daced08ba2f71243a8cc1591956ad053bd6e52 | ext_85 | ext_21 | 0875accc69b77ab3f82c199eb088d93371f37ea940665a6942c14f935c88c285 | 3d86c79b4a3c0a1354a11f241d4f3043399164ee0ebe42e7b6deb6117d6b808a | {
"transfer": 0.94106463878327,
"nontransfer": 0.05893536121673004
} | {
"soft_targets": {
"(A)": 0.94106463878327,
"(B)": 0.05893536121673004
},
"groups": {
"assay_concept": "sensitization_aop",
"task_id": "skin_reaction",
"source_id": "sensitization_aop",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 7.1000000000000005,
"calibrat... | 7.1 | 7.1 | 0.04 | 0.058935 | 0.941065 | 0.058935 | 14.079803 | skin_reaction | sensitization_aop | continuous | ["sensitization_aop","clinical_sensitization_incidence","%","adverse_outcome_skin_sensitization","patch test","human","endpoint_defined_ratio","other_explicit"] | null | 1 | finite_scalar_value | 5.3 | 5.3 | 0.93 | null | null | null | % | 5.3 | % | 12.4 | 12.4 | 0.97 | null | null | null | % | 12.4 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>C=CCOc1ccc(CC(=O)O)cc1Cl</SMILES>
endpoint: dermal_absorption
known measurement: 74.5±4.4
unit: %
study design: in_vivo_human
sk... | (B) | train | skin_reaction:c3b8ac7a2f4685bc3782891b5a4ff0554775e85da5e6274808fb2f7ee214dfc4 | skin_reaction:451b5ebb48fe5fa869b63c3f4b84da3444ffb350e4e1f2aadb69761c579b3dcc | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | C=CCOc1ccc(CC(=O)O)cc1Cl | dermal_absorption | skin_exposure | 41205ed61abce969bbdeb852d729c0845bb361c1b2e67da0f7e294fe04522b8a | ext_27 | ext_9 | 0cc1c7606c23b638790d2ec32f09b0c54719ff7824df3291a5f677f6c67c52f1 | 5565b42ce9a71f60ad66237c69a89b9b8d739b8c988b38d1b0f9f55740c3ed7b | {
"transfer": 0.03767123287671237,
"nontransfer": 0.9623287671232876
} | {
"soft_targets": {
"(A)": 0.03767123287671237,
"(B)": 0.9623287671232876
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 73.87,
"calibration_sample_standard... | 73.87 | 73.87 | 0.8 | 0.962329 | 0.037671 | 0.962329 | 21.152092 | skin_reaction | skin_exposure | continuous | ["skin_exposure","dermal_absorption","% recovered material","in vivo human","human","endpoint_defined_ratio","applied_dose"] | null | 1 | finite_scalar_value | 0.63 | 0.63 | 0.18 | null | null | null | % recovered material | 0.63 ± 0.20 | % | 74.5 | 74.5 | 0.98 | null | null | null | % recovered material | 74.5±4.4 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCOc1ccccc1C(=O)[O-]</SMILES>
endpoint: dermal_absorption
known measurement: 17.1±5.3
unit: %
study design: in_vivo_human
skin... | (B) | train | skin_reaction:c3b8ac7a2f4685bc3782891b5a4ff0554775e85da5e6274808fb2f7ee214dfc4 | skin_reaction:d4ff0ac9076e638e6aacada9e7fc6cc868427a1c38435d800e27d20b1d8f941b | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | CCCCOc1ccccc1C(=O)[O-] | dermal_absorption | skin_exposure | 101c651c55f70aa23d5636fb374d0efd7825142d24893f951b804a5d274eecdb | ext_27 | ext_5 | 0cc1c7606c23b638790d2ec32f09b0c54719ff7824df3291a5f677f6c67c52f1 | c4c73aa9613c713f12e043c4f5640ca3583a60c224aa09ea00d2b40a511eac41 | {
"transfer": 0.32191780821917804,
"nontransfer": 0.678082191780822
} | {
"soft_targets": {
"(A)": 0.32191780821917804,
"(B)": 0.678082191780822
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 16.470000000000002,
"calibration_sam... | 16.47 | 16.47 | 0.44 | 0.678082 | 0.321918 | 0.678082 | 21.152092 | skin_reaction | skin_exposure | continuous | ["skin_exposure","dermal_absorption","% recovered material","in vivo human","human","endpoint_defined_ratio","applied_dose"] | null | 1 | finite_scalar_value | 0.63 | 0.63 | 0.18 | null | null | null | % recovered material | 0.63 ± 0.20 | % | 17.1 | 17.1 | 0.62 | null | null | null | % recovered material | 17.1±5.3 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=C(O)COc1ccc(Cl)cc1Cl</SMILES>
endpoint: dermal_absorption
known measurement: 4.46 ± 0.849
unit: %
study design: in_vivo_human
... | (A) | train | skin_reaction:c3b8ac7a2f4685bc3782891b5a4ff0554775e85da5e6274808fb2f7ee214dfc4 | skin_reaction:2a0b438a1881902b2d993dc10ca2a3a22d7c399e0548bf7a01befd0de34cd2b9 | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | O=C(O)COc1ccc(Cl)cc1Cl | dermal_absorption | skin_exposure | 1cf923ab41437a6f5fddbc544614a9a0bd02188ddea5888024f608b249ab4c8c | ext_27 | ext_2 | 0cc1c7606c23b638790d2ec32f09b0c54719ff7824df3291a5f677f6c67c52f1 | 458e68b7e8f642eb0f9008fd43cd80136f6a196da615f25d1b4b040ef67ae74c | {
"transfer": 0.8202054794520548,
"nontransfer": 0.1797945205479452
} | {
"soft_targets": {
"(A)": 0.8202054794520548,
"(B)": 0.1797945205479452
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 3.83,
"calibration_sample_standard_d... | 3.83 | 3.83 | 0.12 | 0.179795 | 0.820205 | 0.179795 | 21.152092 | skin_reaction | skin_exposure | continuous | ["skin_exposure","dermal_absorption","% recovered material","in vivo human","human","endpoint_defined_ratio","applied_dose"] | null | 1 | finite_scalar_value | 0.63 | 0.63 | 0.18 | null | null | null | % recovered material | 0.63 ± 0.20 | % | 4.46 | 4.46 | 0.3 | null | null | null | % recovered material | 4.46 ± 0.849 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>COC(=O)c1ccccc1O</SMILES>
endpoint: dermal_absorption
known measurement: 1
unit: %
study design: in_vivo_human
skin source: huma... | (A) | train | skin_reaction:c3b8ac7a2f4685bc3782891b5a4ff0554775e85da5e6274808fb2f7ee214dfc4 | skin_reaction:5dce3a8658d0587b647c62b19d1cb8b86fb4495bab07797e42012b16fb313c0c | C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | COC(=O)c1ccccc1O | dermal_absorption | skin_exposure | 8b9f770cd9c1f9838a75944213a188a87e122fb8a23f6b6609b22d7816ad44ac | ext_27 | ext_63 | 0cc1c7606c23b638790d2ec32f09b0c54719ff7824df3291a5f677f6c67c52f1 | f8492658621f464d7f7013b543d389d650670d30a38fb706f391d37a13184e46 | {
"transfer": 0.9674657534246576,
"nontransfer": 0.03253424657534243
} | {
"soft_targets": {
"(A)": 0.9674657534246576,
"(B)": 0.03253424657534243
},
"groups": {
"assay_concept": "skin_exposure",
"task_id": "skin_reaction",
"source_id": "skin_exposure",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 0.37,
"calibration_sample_standard_... | 0.37 | 0.37 | 0.04 | 0.032534 | 0.967466 | 0.032534 | 21.152092 | skin_reaction | skin_exposure | continuous | ["skin_exposure","dermal_absorption","% recovered material","in vivo human","human","endpoint_defined_ratio","applied_dose"] | null | 1 | finite_scalar_value | 0.63 | 0.63 | 0.18 | null | null | null | % recovered material | 0.63 ± 0.20 | % | 1 | 1 | 0.22 | null | null | null | % recovered material | 1 | % | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>O=C(NCO)N(CO)C1(CO)C(=O)NC(=O)N1CO</SMILES>
endpoint: allergic_contact_dermatitis_contact_allergy
assay or test: ROAT
species or... | (B) | train | skin_reaction:585ab4496776a964b9f666da394991d413444d159c4a53a168c27d0d26567736 | skin_reaction:7d3771cf0cc47b69a9caa4cbfe258ed793ad627affd3d2ed611b8013f2b67872 | CC1=NSCC1=O | O=C(NCO)N(CO)C1(CO)C(=O)NC(=O)N1CO | allergic_contact_dermatitis_contact_allergy | direct_skin_reaction | 93435bf5ba5f6b9a477c372218d6dd0010488d729cea9c3b1fede491f3bb8374 | ext_11 | ext_12 | 07234791872dd3b0147c9dfb38657a26ca8ac3419799890fece794f0e9f2e563 | c0fa16fc522934db29e51a1fd46fc5e2e149123bcff575ff97181e241ae89178 | {
"transfer": 0.07299054373522462,
"nontransfer": 0.9270094562647754
} | {
"soft_targets": {
"(A)": 0.07299054373522462,
"(B)": 0.9270094562647754
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 4.143134726391533,
"c... | 4.143135 | 4.143135 | 0.732558 | 0.927009 | 0.072991 | 0.927009 | 1.75028 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","allergic_contact_dermatitis_contact_allergy","logit_response","roat","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | 1.098612 | 1.098612 | 0.843023 | null | null | count_logit | logit_response | time to reaction 5‐21 days (median 7 days, average 8 days) | null | -3.044522 | -3.044522 | 0.110465 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)=O</SMILES>
endpoint: allergic_contact... | (B) | train | skin_reaction:585ab4496776a964b9f666da394991d413444d159c4a53a168c27d0d26567736 | skin_reaction:fe5fe73acc8e20801da6b05cf677612204d5567daf1ca2adf90af23d6f4f130c | CC1=NSCC1=O | CCCCCCCC/C=C\CCCCCCCC(=O)O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)C(C)=O | allergic_contact_dermatitis_contact_allergy | direct_skin_reaction | 9a05d95b2bb2cb35b472fe29af632439166410d9007f4360d46ad2c371d73ba3 | ext_11 | ext_42 | 07234791872dd3b0147c9dfb38657a26ca8ac3419799890fece794f0e9f2e563 | 7d72b8296dd4cb799153bb5f431de0923edc1b8ca3d041c80b33cfd61a34e85c | {
"transfer": 0.18380614657210392,
"nontransfer": 0.8161938534278961
} | {
"soft_targets": {
"(A)": 0.18380614657210392,
"(B)": 0.8161938534278961
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 2.3978952727983707,
"... | 2.397895 | 2.397895 | 0.569767 | 0.816194 | 0.183806 | 0.816194 | 1.75028 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","allergic_contact_dermatitis_contact_allergy","logit_response","roat","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | 1.098612 | 1.098612 | 0.843023 | null | null | count_logit | logit_response | time to reaction 5‐21 days (median 7 days, average 8 days) | null | -1.299283 | -1.299283 | 0.273256 | null | null | count_logit | logit_response | null | null | true | null | null | null | null |
Estimate whether the known measurement for Molecule A transfers to Molecule B under the shown assay conditions. Greater expected agreement means stronger transfer.
Molecule A (known)
<SMILES>CC1SN=C(Cl)C1=O</SMILES>
endpoint: allergic_contact_dermatitis_contact_allergy
known measurement: 42 % incidence
assay or test: ... | (A) | train | skin_reaction:585ab4496776a964b9f666da394991d413444d159c4a53a168c27d0d26567736 | skin_reaction:2f37f1c2ed7c39000c9d440f6dabb8cc8b168c6afbcf277ea333f8d012bc4ed5 | CC1=NSCC1=O | CC1SN=C(Cl)C1=O | allergic_contact_dermatitis_contact_allergy | direct_skin_reaction | d6f53b6d8813a797418da901c5de67c6a1c8680987c89b0fd5473086b8d483c0 | ext_11 | ext_81 | 07234791872dd3b0147c9dfb38657a26ca8ac3419799890fece794f0e9f2e563 | 279820bd4626c81095b020b6cee4a2a3dd295172c4ef6bb237b7211de4574d7f | {
"transfer": 0.5164007092198581,
"nontransfer": 0.48359929078014185
} | {
"soft_targets": {
"(A)": 0.5164007092198581,
"(B)": 0.48359929078014185
},
"groups": {
"assay_concept": "direct_skin_reaction",
"task_id": "skin_reaction",
"source_id": "direct_skin_reaction",
"measurement_kind": "continuous"
},
"absolute_geometry_difference": 1.349926716949016,
"c... | 1.349927 | 1.349927 | 0.290698 | 0.483599 | 0.516401 | 0.483599 | 1.75028 | skin_reaction | direct_skin_reaction | continuous | ["direct_skin_reaction","allergic_contact_dermatitis_contact_allergy","logit_response","roat","human","count_logit","not_applicable","none"] | count_logit | 1 | finite_scalar_value | 1.098612 | 1.098612 | 0.843023 | null | null | count_logit | logit_response | time to reaction 5‐21 days (median 7 days, average 8 days) | null | -0.251314 | -0.251314 | 0.552326 | null | null | count_logit | logit_response | 42 % incidence | null | false | null | null | null | null |
End of preview. Expand in Data Studio
Assay Transfer Raw Pair V11.1 Intern — Skin Reaction — With Categorical
This release freezes the exact ordered V11 train and ranking pair memberships: 1,115,826
train rows and 2,400 ranking rows. It recomputes all target-derived
fields under the V11.1 percentile-distance-CDF contract. Continuous and ordinal calibrations use
up to 100,000 cross-molecule reference pairs per bucket; binary targets retain
the 0.95/0.05 agreement rule. The release does not emit target_z.
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