Frontiers in Medicinal Chemistry

Volume: 3

Recent Development and Application of Virtual Screening in Drug Discovery: An Overview

Author(s): Tingjun Hou and Xiaojie Xu

Pp: 675-703 (29)

Doi: 10.2174/978160805206610603010675

* (Excluding Mailing and Handling)

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

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