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Comparative Molecular Field Analysis Using Molecular Integral Equation Theory
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-03-15 00:00:00 , DOI: 10.1021/acs.jcim.7b00600
Samiul M. Ansari 1 , David S. Palmer 1
Affiliation  

Recently, Güssregen et al. used solute–solvent distribution functions calculated by the three-dimensional Reference Interaction Site Model (3DRISM) in a 3D quantitative structure–activity relationship (QSAR) approach to model activity data for a set of serine protease inhibitors; this approach was referred to as Comparative Analysis of 3D RISM Maps (CARMa). [J. Chem. Inf. Model.2017, 57, 1652–1666] Here we extend this idea by introducing probe atoms into the 3DRISM solvent model in order to directly capture other molecular interactions in addition to those related to hydration/dehydration. Benchmark results for six different protein–ligand systems show that CARMa models trained on probe atom descriptors give consistently more accurate predictions than Comparative Molecular Field Analysis (CoMFA) and other common QSAR approaches.

中文翻译:

使用分子积分方程理论进行比较分子场分析

最近,Güssregen等。使用三维参考相互作用位点模型(3DRISM)通过3D定量结构-活性关系(QSAR)方法计算出的溶质-溶剂分布函数来模拟一组丝氨酸蛋白酶抑制剂的活性数据;这种方法被称为3D RISM地图比较分析(CARMa)。[ J. Chem。Inf。模型。2017年57,1652年至1666年]在这里,我们通过引入扩展这个想法探针原子引入3DRISM溶剂模型中,以便直接捕获除与水合/脱水有关的分子相互作用以外的其他分子相互作用。六个不同蛋白质-配体系统的基准测试结果表明,与比较分子场分析(CoMFA)和其他常见QSAR方法相比,在探针原子描述符上训练的CARMa模型始终提供更准确的预测。
更新日期:2018-03-15
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