Dipankar Roy - researchr alias

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Viewing Publication 1 - 5 from 5

2021

Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?Dipankar Roy, Devjyoti Dutta, David S. Wishart, Andriy Kovalenko 0001. jcamd, 35(2):261-269, 2021. [doi]

2019

Predicting skin permeability using the 3D-RISM-KH theory based solvation energy descriptors for a diverse class of compoundsVijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko 0001. jcamd, 33(6):605-611, 2019. [doi]

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 simulationsVijaya Kumar Hinge, Nikolay Blinov, Dipankar Roy, David S. Wishart, Andriy Kovalenko 0001. jcamd, 33(10):913-926, 2019. [doi]

Prediction of P-glycoprotein inhibitors with machine learning classification models and 3D-RISM-KH theory based solvation energy descriptorsVijaya Kumar Hinge, Dipankar Roy, Andriy Kovalenko 0001. jcamd, 33(11):965-971, 2019. [doi]

Application of the 3D-RISM-KH molecular solvation theory for DMSO as solventDipankar Roy, Andriy Kovalenko 0001. jcamd, 33(10):905-912, 2019. [doi]

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