AutoT&T v.2: An Efficient and Versatile Tool for Lead Structure Generation and Optimization

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• 作者：Yan Li ; Zhixiong Zhao ; Zhihai Liu ; Minyi Su ; Renxiao Wang
• 刊名：Journal of Chemical Information and Modeling
• 出版年：2016
• 出版时间：February 22, 2016
• 年：2016
• 卷：56
• 期：2
• 页码：435-453
• 全文大小：1500K
• ISSN：1549-960X

文摘

In structure-based drug design, automated de novo design methods are helpful tools for lead discovery as well as lead optimization. In a previous study ( J. Chem. Inf. Model. 2011, 51, 1474−1491) we reported a new de novo design method, namely, Automatic Tailoring and Transplanting (AutoT&T). It overcomes some intrinsic problems in conventional fragment-based buildup methods. In this study, we describe an upgraded version, namely, AutoT&T2. Structural operations conducted by AutoT&T2 have been largely optimized by introducing several new algorithms. As a result, its overall speed in multiround optimization jobs has been improved by a few thousand fold. With this improvement, it is now practical to conduct structural crossover among multiple lead molecules using AutoT&T2. Three different test cases are described in this study that demonstrate the new features and versatile applications of AutoT&T2. The AutoT&T2 software suite is available to the public. Besides, a Web portal for running AutoT&T2 online is provided at http://www.sioc-ccbg.ac.cn/software/att2 for testing.