Octanol-water partition coefficient measurements for the SAMPL6 blind prediction challenge.

Isik, Mehtap; Levorse, Dorothy; Mobley, David L; Rhodes, Timothy; Chodera, John D

Isik, Mehtap; Levorse, Dorothy; Mobley, David L; Rhodes, Timothy; Chodera, John D.

Afiliação

Isik M; Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, NY, 10065, USA.
Levorse D; Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Graduate School of Medical Sciences, Cornell University, New York, NY, 10065, USA.
Mobley DL; Pharmaceutical Sciences, MRL, Merck & Co., Inc., 126 East Lincoln Avenue, Rahway, NJ, 07065, USA.
Rhodes T; Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, Irvine, CA, 92697, USA.
Chodera JD; Pharmaceutical Sciences, MRL, Merck & Co., Inc., 126 East Lincoln Avenue, Rahway, NJ, 07065, USA. timothy_rhodes@merck.com.

J Comput Aided Mol Des ; 34(4): 405-420, 2020 04.

Article em En | MEDLINE | ID: mdl-31858363

Assuntos

Modelos Químicos; Octanóis/química; Termodinâmica; Água/química; Simulação por Computador; Descoberta de Drogas; Solubilidade; Solventes/química

Palavras-chave

4-Aminoquinazoline; Blind prediction challenge; Kinase inhibitor fragments; Octanolwater partition coefficient; Potentiometric log P measurement; SAMPL; log P

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Termodinâmica / Água / Octanóis / Modelos Químicos Tipo de estudo: Clinical_trials / Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Comput Aided Mol Des Ano de publicação: 2020 Tipo de documento: Article

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