Virtual Decoy Sets for Molecular Docking Benchmarks

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• 作者：Izhar Wallach ; Ryan Lilien
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2011
• 出版时间：February 28, 2011
• 年：2011
• 卷：51
• 期：2
• 页码：196-202
• 全文大小：1063K
• 年卷期：v.51,no.2(February 28, 2011)
• ISSN：1549-960X

文摘

Virtual docking algorithms are often evaluated on their ability to separate active ligands from decoy molecules. The current state-of-the-art benchmark, the Directory of Useful Decoys (DUD), minimizes bias by including decoys from a library of synthetically feasible molecules that are physically similar yet chemically dissimilar to the active ligands. We show that by ignoring synthetic feasibility, we can compile a benchmark that is comparable to the DUD and less biased with respect to physical similarity.