虚拟筛选与实体筛选的整合

Fara Dan C, Oprea Tudor I, Prossnitz Eric R, Bologa Cristian G, Edwards Bruce S, Sklar Larry A

Department of Biochemistry and Molecular Biology, Division of Biocomputing, University of New Mexico, Health Sciences Center, Albuquerque, NM 87131, USA.

Department of Cell Biology and Physiology, University of New Mexico, Health Sciences Center, Albuquerque, NM 87131, USA.

Drug Discov Today Technol. 2006 Winter;3(4):377-385. doi: 10.1016/j.ddtec.2006.11.003. Epub 2006 Dec 14.

High-throughput screening (HTS) represents the dominant technique for the identification of new lead compounds in current drug discovery. It consists of physical screening (PS) of large libraries of chemicals against one or more specific biological targets. Virtual screening (VS) is a strategy for evaluation of chemical libraries for a given target, and can be integrated to focus the PS process. The present work addresses the integration of both PS and VS, respectively.

高通量筛选（HTS）是当前药物研发中鉴定新先导化合物的主要技术。它包括针对一个或多个特定生物靶点对大量化学物质库进行物理筛选（PS）。虚拟筛选（VS）是针对给定靶点评估化学物质库的一种策略，可用于聚焦物理筛选过程。本研究分别探讨了物理筛选和虚拟筛选的整合。