Comparative Molecular Field Analysis Using Molecular Integral Equation Theory.

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.