Receptor-based virtual screening protocol for drug discovery

被引:89
作者
Cerqueira, Nuno M. F. S. A. [1 ]
Gesto, Diana [1 ]
Oliveira, Eduardo F. [1 ]
Santos-Martins, Diogo [1 ]
Bras, Natercia F. [1 ]
Sousa, Sergio F. [1 ]
Fernandes, Pedro A. [1 ]
Ramos, Maria J. [1 ]
机构
[1] Univ Porto, Fac Ciencias, Dept Quim & Bioquim, UCIBIO,REQUIMTE, P-4169007 Oporto, Portugal
关键词
Virtual screening; Molecular docking; Scoring functions; Search algorithms; Drug discovery; EMPIRICAL SCORING FUNCTIONS; FLEXIBLE LIGAND DOCKING; PROTEIN-BINDING SITES; MOLECULAR DOCKING; AUTOMATED DOCKING; GENETIC ALGORITHM; SHAPE COMPLEMENTARITY; PREDICTION; AFFINITY; SEARCH;
D O I
10.1016/j.abb.2015.05.011
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
Computational aided drug design (CADD) is presently a key component in the process of drug discovery and development as it offers great promise to drastically reduce cost and time requirements. In the pharmaceutical arena, virtual screening is normally regarded as the top CADD tool to screen large libraries of chemical structures and reduce them to a key set of likely drug candidates regarding a specific protein target. This chapter provides a comprehensive overview of the receptor-based virtual screening process and of its importance in the present drug discovery and development paradigm. Following a focused contextualization on the subject, the main stages of a virtual screening campaign, including its strengths and limitations, are the subject of particular attention in this review. In all of these stages special consideration will be given to practical issues that are normally the Achilles heel of the virtual screening process. (C) 2015 Published by Elsevier Inc.
引用
收藏
页码:56 / 67
页数:12
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