The role of hydration effects in 5-fluorouridine binding to SOD1: insight from a new 3D-RISM-KH based protocol for including structural water in docking simulations. - Vijaya Kumar Hinge; Nikolay Blinov; Dipankar Roy; David S. Wishart; Andriy Kovalenko 001 (J. Comput. Aided Mol. Des., 2019)

Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compounds. - Vijaya Kumar Hinge; Dipankar Roy; Andriy Kovalenko 001 (J. Comput. Aided Mol. Des., 2019)

Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptors. - Vijaya Kumar Hinge; Dipankar Roy; Andriy Kovalenko 001 (J. Comput. Aided Mol. Des., 2019)