title: Fragment-based drug discovery and molecular docking in drug design.
abstract: Fragment-based drug discovery (FBDD) has caused a revolution in the process of drug discovery and design, with many FBDD leads being developed into clinical trials or approved in the past few years. Compared with traditional high-throughput screening, it displays obvious advantages such as efficiently covering chemical space, achieving higher hit rates, and so forth. In this review, we focus on the most recent developments of FBDD for improving drug discovery, illustrating the process and the importance of FBDD. In particular, the computational strategies applied in the process of FBDD and molecular-docking programs are highlighted elaborately. In most cases, docking is used for predicting the ligand-receptor interaction modes and hit identification by structurebased virtual screening. The successful cases of typical significance and the hits identified most recently are discussed.
authors.forename: Tao
authors.initials: T
authors.lastname: Wang
authors.forename: Mian-Bin
authors.initials: MB
authors.lastname: Wu
authors.forename: Zheng-Jie
authors.initials: ZJ
authors.lastname: Chen
authors.forename: Hua
authors.initials: H
authors.lastname: Chen
authors.forename: Jian-Ping
authors.initials: JP
authors.lastname: Lin
authors.affiliation: College of Chemical and Biological Engineering, Zhejiang University, Hangzhou 310027, China. wumb@zju.edu.cn.
authors.forename: Li-Rong
authors.initials: LR
authors.lastname: Yang
mesh_terms: D055808:Drug Discovery / Q000379:methods*; D006801:Humans; D062105:Molecular Docking Simulation