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Electronic-Structure Informatics for Virtual Screening of Antagonists to Biogenic Amine Receptors of Silkworms

We have been applying electronic-structure calculations in order to evaluate molecular descriptors for unsupervised and supervised learnings [1-5]. We call this approach “electronic-structure informatics”. In this approach, we define and calculate quantum chemical descriptors for evaluating molecular similarity [1-5], for deriving prediction models using multi-regression analysis [3], for characterizing three-dimensional patterns of ligand-protein interaction [4], and for classifying scents of molecules [5].