Fragment-Based Drug Discovery and Molecular Docking in Drug Design

Title:Fragment-Based Drug Discovery and Molecular Docking in Drug Design

Volume: 16 Issue: 1

Author(s): Tao Wang, Mian-Bin Wu, Zheng-Jie Chen, Hua Chen, Jian-Ping Lin and Li-Rong Yang

Affiliation:

Keywords: Drug candidate, drug design, drug discovery, FBDD, molecular docking, virtual screening.

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.

Cite this article as:

Wang Tao, Wu Mian-Bin, Chen Zheng-Jie, Chen Hua, Lin Jian-Ping and Yang Li-Rong, Fragment-Based Drug Discovery and Molecular Docking in Drug Design, Current Pharmaceutical Biotechnology 2015; 16 (1) . https://dx.doi.org/10.2174/1389201015666141122204532