How to Achieve Better Results Using PASS-Based Virtual Screening: Case Study for Kinase Inhibitors.

ABSTRACT: Discovery of new pharmaceutical substances is currently boosted by the possibility of utilization of the Synthetically Accessible Virtual Inventory (SAVI) library, which includes about 283 million molecules, each annotated with a proposed synthetic one-step route from commercially available starting materials. The SAVI database is well-suited for ligand-based methods of virtual screening to select molecules for experimental testing. In this study, we compare the performance of three approaches for the analysis of structure-activity relationships that differ in their criteria for selecting of "active" and "inactive" compounds included in the training sets. PASS (Prediction of Activity Spectra for Substances), which is based on a modified Naïve Bayes algorithm, was applied since it had been

SUBMITTER: Pogodin PV 

PROVIDER: S-EPMC5935003 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature