计算在药物发现中的多重作用。
The many roles of computation in drug discovery.
作者信息
Jorgensen William L
机构信息
Department of Chemistry, Yale University, New Haven, CT 06520-8107, USA.
出版信息
Science. 2004 Mar 19;303(5665):1813-8. doi: 10.1126/science.1096361.
PMID:15031495
Abstract
An overview is given on the diverse uses of computational chemistry in drug discovery. Particular emphasis is placed on virtual screening, de novo design, evaluation of drug-likeness, and advanced methods for determining protein-ligand binding.
摘要
本文概述了计算化学在药物发现中的多种应用。特别强调了虚拟筛选、从头设计、类药性质评估以及确定蛋白质-配体结合的先进方法。
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