D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

Journal of Computer-Aided Molecular Design

Volumn 30, Issue 9, 2016, Pages 651-668

  Gathiaka, Symon ^a   Liu, Shuai ^a   Chiu, Michael ^a   Yang, Huanwang ^b   Stuckey, Jeanne A ^c   Kang, You Na ^c   Delproposto, Jim ^c   Kubish, Ginger ^c   Dunbar, James B ^c   Carlson, Heather A ^c   Burley, Stephen K ^b,d,e   Walters, W Patrick ^f   Amaro, Rommie E ^a,g   Feher, Victoria A ^a,g,h   Gilson, Michael K ^a,d,g  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b RUTGERS UNIVERSITY   (United States)

^c UNIVERSITY OF MICHIGAN   (United States)

^d UNIVERSITY OF CALIFORNIA SAN DIEGO   (United States)

^e UNIVERSITY OF CALIFORNIA   (United States)

^f NONE   (United States)

^g UNIVERSITY OF CALIFORNIA   (United States)

^h SCHRÖDINGER INC   (United States)

Author keywords

D3R; Docking; Free energy; Ligand; Protein; Scoring

Indexed keywords

BINDING ENERGY; CRYSTAL STRUCTURE; FORECASTING; FREE ENERGY; PROTEINS; STRUCTURAL OPTIMIZATION; TESTING;

CRYSTALS STRUCTURES; D3R; DATA RESOURCES; DESIGN DATA; DOCKING; DOCKING METHODS; DRUG DESIGN; GRAND CHALLENGE; PROTEIN LIGANDS; SCORING;

LIGANDS;

HEAT SHOCK PROTEIN 90; MITOGEN ACTIVATED PROTEIN KINASE KINASE 4; LIGAND; PROTEIN BINDING;

ARTICLE; BINDING AFFINITY; COMPUTER AIDED DESIGN; CRYSTAL STRUCTURE; DRUG DESIGN; LIGAND BINDING; MOLECULAR DOCKING; PRIORITY JOURNAL; PROTEIN CONFORMATION; BINDING SITE; CHEMISTRY; QUANTITATIVE STRUCTURE ACTIVITY RELATION; X RAY CRYSTALLOGRAPHY;

BINDING SITES; CRYSTALLOGRAPHY, X-RAY; DRUG DESIGN; HSP90 HEAT-SHOCK PROTEINS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP;

EID: 84989159600     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-016-9946-8     Document Type: Article

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