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Identifying Novel Type ZBGs and Nonhydroxamate HDAC Inhibitors Through a SVM Based Virtual Screening Approach

Histone deacetylase inhibitors (HDACi) have been successfully used for the treatment of cancers and other diseases. Search for novel type ZBGs and development of non‐hydroxamate HDACi has become a focus in current research. To complement this, it is desirable to explore a virtual screening (VS) tool capable of identifying different types of potential inhibitors from large compound libraries with high yields and low false‐hit rates similar to HTS. This work explored the use of support vector machines (SVM) combined with our newly developed putative non‐inhibitor generation method as such a tool. SVM trained by 702 pre‐2008 hydroxamate HDACi and 64334 putative non‐HDACi showed good yields and low false‐hit rates in cross‐validation test and independent test using 220 diverse types of HDACi reported since 2008. The SVM hit rates in scanning 13.56 M PubChem and 168K MDDR compounds are comparable to HTS rates. Further structural analysis of SVM virtual hits suggests its potential for identification of non‐hydroxamate HDACi. From this analysis, a series of novel ZBG and cap groups were proposed for HDACi design.