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

Subramanian, Vigneshwari; Ratkova, Ekaterina; Palmer, David; Engkvist, Ola; Fedorov, Maxim; Llinas, Antonio

Subramanian, Vigneshwari; Ratkova, Ekaterina; Palmer, David; Engkvist, Ola; Fedorov, Maxim; Llinas, Antonio.

Afiliação

Subramanian V; Drug Metabolism and Pharmacokinetics, Research and Early Development-Respiratory, Inflammation and Autoimmune, Biopharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, SE-431 83, Mölndal, Sweden.
Ratkova E; Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow, Scotland G1 1XL, U.K.
Palmer D; Medicinal Chemistry, Research and Early Development - Cardiovascular, Renal and Metabolism, Biopharmaceuticals R&D, AstraZeneca, Pepparedsleden 1, SE-431 83, Mölndal, Sweden.
Engkvist O; Department of Pure and Applied Chemistry, University of Strathclyde, Thomas Graham Building, 295 Cathedral Street, Glasgow, Scotland G1 1XL, U.K.
Fedorov M; Hit Discovery, Discovery Sciences, R&D, AstraZeneca, Pepparedsleden 1, SE-431 83, Mölndal, Sweden.
Llinas A; Center for Computational and Data-Intensive Science and Engineering, Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow, 143026, Russia.

J Chem Inf Model ; 60(6): 2977-2988, 2020 06 22.

Article em En | MEDLINE | ID: mdl-32311268

Assuntos

Água; Entropia; Soluções; Solventes; Termodinâmica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Água Tipo de estudo: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Suécia País de publicação: Estados Unidos

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