Discovery of nanomolar ligands with novel scaffolds for the histamine H4 receptor by virtual screening

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• 作者：Nicolas Levoin ; ^{n.levoin@bioprojet.com} ; Olivier Labeeuw ; Xavier Billot ; Thierry Calmels ; Denis Danvy¹ ; Sté ; phane Krief ; Isabelle Berrebi-Bertrand ; Jeanne-Marie Lecomte ; Jean-Charles Schwartz ; Marc Capet
• 关键词：Histamine ; Virtual screening ; H4 receptor ; Homology model ; Docking ; Drug discovery
• 刊名：European Journal of Medicinal Chemistry
• 出版年：2017
• 出版时间：5 January 2017
• 年：2017
• 卷：125
• 期：Complete
• 页码：565-572
• 全文大小：2474 K
• 卷排序：125

文摘

A “scout screening” strategy is presented as a way to optimize a homology model for virtual screening. Experimental confirmation of the virtual hits proved the efficiency of the method. Hit rate was very high (23%), with most potent ligands in the nanomolar range. 28 confirmed hits with an important chemical diversity are unveiled.