Frontiers in Medicinal Chemistry

Volume: 3

Indexed in: Scopus, EMBASE, Chemical Abstracts, EBSCO, Ulrich's Periodicals Directory.

Frontiers in Medicinal Chemistry is a book series devoted to the review of areas of important topical interest to medicinal chemists and others in allied disciplines. Frontiers in Medicinal Chemistry ...
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Recent Development and Application of Virtual Screening in Drug Discovery: An Overview

Pp. 675-703 (29)

Tingjun Hou and Xiaojie Xu

Abstract

Virtual screening, especially the structure-based virtual screening, has emerged as a reliable, cost-effective and time-saving technique for the discovery of lead compounds. Here, the basic ideas and computational tools for virtual screening have been briefly introduced, and emphasis is placed on aspects of recent development of docking-based virtual screening, scoring functions in molecular docking and ADME/Tox-based virtual screening in the past three years (2000 to 2003). Moreover, successful examples are provided to further demonstrate the effectiveness of virtual screening in drug discovery.

Keywords:

Virtual screening, molecular docking, database screening, pharmacophore modeling, ADME, structure-based drug design, scoring function, de novo drug design

Affiliation:

College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.