Virtual Screening Based on One-Class Classification

摘要

Accelerating the search for a lead compound is one of the most important problems aimed at optimizing drug design. Although high-throughput screening is being developed, its efficiency remains rather low [1]. Therefore, virtual screening is now actively being advanced, which is the rapid in silico evaluation of large electronic libraries of structures of organic compounds. In this work, we proposed a basically new ligand-based virtual screening method using a one-class classification.