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	A new molecular simulation software package - Peking University Drug Design System (PKUDDS) for structure-based drug design
	Hou, Tingjun ; Xu, Xiaojie
	2001
英文摘要	We present a comprehensive molecular simulation program package, the Peking University Drug Design System (PKUDDS), which runs on personal computers. PKUDDS has been developed mainly for computer-aided drug design using the methods of two-dimensional quantitative structure-activity relationships, three-dimensional quantitative structure-activity relationships, molecular docking, and database screening. This study presents an overview of its functionality, especially of methods developed in our group. PKUDDS uses genetic algorithms in molecular docking, conformational analysis, and quantitative structure-activity relationships as the most useful optimization technique. A user-friendly graphical interface provides easy access to many functions of PKUDDS. We report some examples of our considerable research using PKUDDS. ? 2001 by Elsevier Science Inc.; EI; 5; 455-465; 19
语种	英语
DOI标识	10.1016/S1093-3263(00)00094-2
内容类型	其他
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/461497]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Hou, Tingjun,Xu, Xiaojie. A new molecular simulation software package - Peking University Drug Design System (PKUDDS) for structure-based drug design. 2001-01-01.

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