Extra precision glide: Docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes

Journal of Medicinal Chemistry

Volumn 49, Issue 21, 2006, Pages 6177-6196

  Friesner, Richard A ^a   Murphy, Robert B ^b   Repasky, Matthew P ^b   Frye, Leah L ^b   Greenwood, Jeremy R ^b   Halgren, Thomas A ^b   Sanschagrin, Paul C ^b   Mainz, Daniel T ^b  

^a Och Spine at New York Presbyterian Hospitals   (United States)

^b SCHRÖDINGER INC   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

4 HYDROXYTAMOXIFEN; ACETYLCHOLINESTERASE; AG 12073; ALDEHYDE REDUCTASE; BIOTIN; BLOOD CLOTTING FACTOR 10A; CYCLIN DEPENDENT KINASE 1; CYCLIN DEPENDENT KINASE 2; CYCLIN DEPENDENT KINASE INHIBITOR; CYCLOOXYGENASE 2; CYCLOOXYGENASE 2 INHIBITOR; EPIDERMAL GROWTH FACTOR RECEPTOR KINASE; ESTROGEN RECEPTOR; FIDARESTAT; GR 217029; MITOGEN ACTIVATED PROTEIN KINASE P38; PEROXISOME PROLIFERATOR ACTIVATED RECEPTOR GAMMA; PROTEIN; PROTEIN KINASE LCK; PROTEINASE; RNA DIRECTED DNA POLYMERASE; SCX 001; SIALIDASE INHIBITOR; STAUROSPORINE; STREPTAVIDIN; THERMOLYSIN; THROMBIN; THYMIDINE KINASE; UNCLASSIFIED DRUG; VASCULOTROPIN RECEPTOR 2; VIRUS SIALIDASE;

ARTICLE; BINDING AFFINITY; COMPUTER PROGRAM; DESOLVATION; DRUG PROTEIN BINDING; ELECTRICITY; ENTROPY; HYDROGEN BOND; HYDROPHOBICITY; LIGAND BINDING; LIPOPHILICITY; MOLECULAR RECOGNITION; SOLVENT EFFECT;

ALGORITHMS; BINDING SITES; ENTROPY; HYDROGEN BONDING; LIGANDS; METALS; MODELS, MOLECULAR; PROTEINS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; WATER;

EID: 33750124980     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm051256o     Document Type: Article

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