Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series.

Hong, Richard S; Mattei, Alessandra; Sheikh, Ahmad Y; Bhardwaj, Rajni Miglani; Bellucci, Michael A; McDaniel, Keith F; Pierce, M Olivia; Sun, Guangxu; Li, Sizhu; Wang, Lingle; Mondal, Sayan; Ji, Jianguo; Borchardt, Thomas B

Hong, Richard S; Mattei, Alessandra; Sheikh, Ahmad Y; Bhardwaj, Rajni Miglani; Bellucci, Michael A; McDaniel, Keith F; Pierce, M Olivia; Sun, Guangxu; Li, Sizhu; Wang, Lingle; Mondal, Sayan; Ji, Jianguo; Borchardt, Thomas B.

Afiliação

Hong RS; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.
Mattei A; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.
Sheikh AY; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.
Bhardwaj RM; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.
Bellucci MA; XtalPi, Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States.
McDaniel KF; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.
Pierce MO; Schrödinger Inc., 120 W 45th Street, New York, New York 10036, United States.
Sun G; XtalPi, Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States.
Li S; XtalPi, Inc., 245 Main Street, Cambridge, Massachusetts 02142, United States.
Wang L; Schrödinger Inc., 120 W 45th Street, New York, New York 10036, United States.
Mondal S; Schrödinger Inc., 120 W 45th Street, New York, New York 10036, United States.
Ji J; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.
Borchardt TB; Research & Development, AbbVie Inc., 1 N Waukegan Road, North Chicago, Illinois 60064, United States.

J Chem Inf Model ; 61(3): 1412-1426, 2021 03 22.

Article em En | MEDLINE | ID: mdl-33661005

Assuntos

Física; Água; Humanos; Conformação Molecular; Solubilidade; Termodinâmica

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Física / Água Tipo de estudo: Prognostic_studies Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

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