Solvated Interaction Energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space

Journal of Chemical Information and Modeling

Volumn 47, Issue 1, 2007, Pages 122-133

  Naïm, Marwen ^a,e   Bhat, Sathesh ^a,b,c   Rankin, Kathryn N ^a,c,f   Dennis, Sheldon ^a   Chowdhury, Shafinaz F ^a,e   Siddiqi, Imran ^a,g   Drabik, Piotr ^a   Sulea, Traian ^a   Bayly, Christopher I ^c   Jakalian, Araz ^d   Purisima, Enrico O ^a,b  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

^b MCGILL UNIVERSITY   (Canada)

^c MERCK FROSST CENTRE FOR THERAPEUTIC RESEARCH   (Canada)

^d BOEHRINGER INGELHEIM CANADA LTD   (Canada)

^e MCGILL UNIVERSITY   (Canada)

^f UNIVERSITY OF ALBERTA   (Canada)

^g CENTRAL DRUG RESEARCH INSTITUTE   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CALIBRATION; ENERGY TRANSFER; FREE ENERGY; HYDRATION; MOLECULAR STRUCTURE; SOLVENTS;

FORCE FIELD; GAS TO WATER TRANSFER; PROTEIN LIGAND BINDING AFFINITIES; SOLVATED INTERACTION ENERGY (SIE);

PROTEINS;

LIGAND; PROTEIN;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; PROTEIN BINDING; SOLUBILITY; THERMODYNAMICS;

LIGANDS; MODELS, CHEMICAL; PROTEIN BINDING; PROTEINS; SOLUBILITY; THERMODYNAMICS;

EID: 33846863158     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci600406v     Document Type: Article

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