Assessment of a Cambridge Structural Database-Driven Overlay Program

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• 作者：Ilenia Giangreco ; Tjelvar S. G. Olsson ; Jason C. Cole ; Martin J. Packer
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2014
• 出版时间：November 24, 2014
• 年：2014
• 卷：54
• 期：11
• 页码：3091-3098
• 全文大小：610K
• ISSN：1549-960X

文摘

We recently published an improved methodology for overlaying multiple flexible ligands and an extensive data set for validating pharmacophore programs. Here, we combine these two developments and present evidence of the effectiveness of the new overlay methodology at predicting correct superimpositions for systems with varying levels of complexity. The overlay program was able to generate correct predictions for 95%, 73%, and 39% of systems classified as easy, moderate, and hard, respectively.