Comparative molecular field analysis using molecular integral equation theory

Ansari, Samiul M. and Palmer, David S. (2018) Comparative molecular field analysis using molecular integral equation theory. Journal of Chemical Information and Modeling. ISSN 1549-9596 (

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Recently, Güssregen et al. used solute–solvent distribution functions calculated by the 3D Reference Interaction Site Model (3DRISM) in a 3D-QSAR model to predict the binding affinities 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 gives consistently more accurate predictions than CoMFA, and other common QSAR approaches.