通过药效团阐释和分子形状筛选进行双靶点虚拟筛选。
Dual-target virtual screening by pharmacophore elucidation and molecular shape filtering.
作者信息
Moser Daniel, Wisniewska Joanna M, Hahn Steffen, Achenbach Janosch, Buscató Estel la, Klingler Franca-Maria, Hofmann Bettina, Steinhilber Dieter, Proschak Ewgenij
机构信息
Institute of Pharmaceutical Chemistry, Johann Wolfgang Goethe University , Max-von-Laue-Strasse 9, D-60438 Frankfurt am Main, Germany.
出版信息
ACS Med Chem Lett. 2012 Jan 17;3(2):155-8. doi: 10.1021/ml200286e. eCollection 2012 Feb 9.
Abstract
Dual-target inhibitors gained increased attention in the past years. A novel in silico approach was employed for the discovery of dual 5-lipoxygenase/soluble epoxide hydrolase inhibitors. The ligand-based approach uses excessive pharmacophore elucidation and pharmacophore alignment in conjunction with shape-based scoring. The virtual screening results were verified in vitro, leading to nine novel inhibitors including a dual-target compound.
摘要
双靶点抑制剂在过去几年中受到了越来越多的关注。一种新的计算机辅助方法被用于发现5-脂氧合酶/可溶性环氧化物水解酶双靶点抑制剂。基于配体的方法结合基于形状的评分，运用了过量药效团阐释和药效团比对。虚拟筛选结果在体外得到验证，从而得到了9种新型抑制剂，其中包括一种双靶点化合物。
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