Virtual high-throughput in silico screening

Abstract

In silico methods may benefit drug discovery and development significantly by saving an average of $130 million and 0.8 years per drug. Virtual high-throughput screening (vHTS) applies in silico approaches, such as docking and alignment, to large virtual molecular databases to enrich biologically active compounds in order to yield lead structures. In an industrial environment, the commonly used ligand-based and receptor-based methods outlined here need to be computationally faster to return the utmost benefit. Intelligent database searching using new fast feedback-driven screening methods appears to be particularly rewarding in terms of both cost and time benefits.