Güner Osman, Clement Omoshile, Kurogi Yasuhisa
Accelrys, 9685 Scranton Road, San Diego, CA 92121, USA.
Curr Med Chem. 2004 Nov;11(22):2991-3005. doi: 10.2174/0929867043364036.
Perceiving a pharmacophore is the first essential step towards understanding the interaction between a receptor and a ligand. Once a pharmacophore is established, a beneficial use of it is 3D database searching to retrieve novel compounds that would match the pharmacophore. As the 3D searching technology has evolved over the years, it has been effectively used for lead optimization, combinatorial library focusing, as well as virtual high-throughput screening. This paper is an update to the original paper published in this journal earlier: Kurogi, Y, and Guner, O. F. "Pharmacophore Modeling and Three-Dimensional Database Searching for Drug Design Using Catalyst," in Current Medicinal Chemistry, 2001, 8(9), 1035-1055.
识别药效团是理解受体与配体之间相互作用的首要关键步骤。一旦确定了药效团，其一个有益的用途就是进行三维数据库搜索，以检索与药效团匹配的新型化合物。随着三维搜索技术多年来的发展，它已被有效地用于先导优化、组合库聚焦以及虚拟高通量筛选。本文是对该期刊早期发表的原文的更新：黑木洋、古纳·O·F. “使用Catalyst进行药效团建模和三维数据库搜索用于药物设计”，载于《当代药物化学》，2001年，第8卷第9期，第1035 - 1055页。
