Multisolvent Models for Solvation Free Energy Predictions Using 3D-RISM Hydration Thermodynamic Descriptors

Author:

Subramanian Vigneshwari12ORCID,Ratkova Ekaterina3,Palmer David2ORCID,Engkvist Ola4ORCID,Fedorov Maxim56,Llinas Antonio1ORCID

Affiliation:

1. Drug Metabolism and Pharmacokinetics, Research and Early Development—Respiratory, Inflammation and Autoimmune, Biopharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, SE-431 83, Mölndal, Sweden

2. Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow, Scotland G1 1XL, U.K.

3. Medicinal Chemistry, Research and Early Development - Cardiovascular, Renal and Metabolism, Biopharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, SE-431 83, Mölndal, Sweden

4. Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Pepparedsleden 1, SE-431 83, Mölndal, Sweden

5. Center for Computational and Data-Intensive Science and Engineering, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, 143026, Russia

6. Department of Physics, Scottish Universities Physics Alliance (SUPA), University of Strathclyde, John Anderson Building, 107 Rottenrow, Glasgow, Scotland G4 0NG, U.K.

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

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