Comparative molecular field analysis using molecular integral equation theory

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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 (https://doi.org/10.1021/acs.jcim.7b00600)

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Abstract

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.

ORCID iDs

Ansari, Samiul M. ORCID logoORCID: https://orcid.org/0000-0003-1066-1112 and Palmer, David S. ORCID logoORCID: https://orcid.org/0000-0003-4356-9144;
CORE (COnnecting REpositories)