WScore: A Flexible and Accurate Treatment of Explicit Water Molecules in Ligand-Receptor Docking

Journal of Medicinal Chemistry

Volumn 59, Issue 9, 2016, Pages 4364-4384

  Murphy, Robert B ^a   Repasky, Matthew P ^a   Greenwood, Jeremy R ^a   Tubert Brohman, Ivan ^a   Jerome, Steven ^a   Annabhimoju, Ramakrishna ^a   Boyles, Nicholas A ^a   Schmitz, Christopher D ^a   Abel, Robert ^a   Farid, Ramy ^a   Friesner, Richard A ^b  

^a SCHRÖDINGER INC   (United States)

^b Schrödinger ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONYL DERIVATIVE; CARBOXYLIC ACID; LIGAND; WATER; CELL SURFACE RECEPTOR;

ACCURACY; ARTICLE; BINDING SITE; CONTROLLED STUDY; CRYSTAL STRUCTURE; ENTROPY; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; PHYSICAL PHENOMENA; PROTEIN CONFORMATION; PROTEIN STRUCTURE; RECEPTOR BINDING; WATER STRUCTURE; WATER TREATMENT; CHEMISTRY;

HYDROGEN BONDING; LIGANDS; MOLECULAR DOCKING SIMULATION; RECEPTORS, CELL SURFACE; WATER;

EID: 84969512867     PISSN: 00222623     EISSN: 15204804     Source Type: Journal    
DOI: 10.1021/acs.jmedchem.6b00131     Document Type: Article

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