De Novo Design at the Edge of Chaos

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• 作者：Petra Schneider ; Gisbert Schneider
• 刊名：Journal of Medicinal Chemistry
• 出版年：2016
• 出版时间：May 12, 2016
• 年：2016
• 卷：59
• 期：9
• 页码：4077-4086
• 全文大小：613K
• 年卷期：0
• ISSN：1520-4804

文摘

Computational medicinal chemistry offers viable strategies for finding, characterizing, and optimizing innovative pharmacologically active compounds. Technological advances in both computer hardware and software as well as biological chemistry have enabled a renaissance of computer-assisted “de novo” design of molecules with desired pharmacological properties. Here, we present our current perspective on the concept of automated molecule generation by highlighting chemocentric methods that may capture druglike chemical space, consider ligand promiscuity for hit and lead finding, and provide fresh ideas for the rational design of customized screening of compound libraries.