Dean Philip M, Zanders Edward D
De Novo Pharmaceuticals Ltd, Cambridge, UK.
Biotechniques. 2002 Mar;Suppl:28-33.
The Human Genome Project has fueled the massive information-driven growth of genomics and proteomics and promises to deliver new insights into biology and medicine. Since proteins represent the majority of drug targets, these molecules are the focus of activity in pharmaceutical and biotechnology organizations. In this article, we describe the processes by which computational drug design may be used to exploit protein structural information to create virtual small molecules that may become novel medicines. Experimental protein structure determination, site exploration, and virtual screening provide a foundation for small molecule generation in silico, thus creating the bridge between proteomics and drug discovery.
人类基因组计划推动了基因组学和蛋白质组学在海量信息驱动下的发展，并有望为生物学和医学带来新的见解。由于蛋白质是大多数药物靶点的所在，这些分子成为了制药和生物技术公司的活动重点。在本文中，我们描述了计算药物设计可用于利用蛋白质结构信息来创建可能成为新型药物的虚拟小分子的过程。实验性蛋白质结构测定、位点探索和虚拟筛选为计算机辅助小分子生成奠定了基础，从而在蛋白质组学和药物发现之间架起了桥梁。
