A new molecular simulation software package - Peking University Drug Design System (PKUDDS) for structure-based drug design

作者：Hou TJ; Xu XJ^*

来源：Journal of Molecular Graphics and Modelling, 2001, 19(5): 455-+.

DOI：10.1016/S1093-3263(00)00094-2

• structure-based drug design
• computer-aided drug design (CADD)
• PKUDDS
• genetic algorithin (GA)
• quantitative structure-activity relationships (QSAR)
• comparative molecular field analysis (CoMFA)

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 structural-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.

• 出版日期2001
• 单位北京大学