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Journal of Computer-Aided Molecular Design

Volumn 14, Issue 8, 2000, Pages 731-751

Deciphering common failures in molecular docking of ligand-protein complexes

(11) Verkhivker, G M a Bouzida, D a Gehlhaar, D K a Rejto, P A a Arthurs, S a Colson, A B a Freer, S T a Larson, V a Lutty, B A a Marrone, T a Rose, P W a

a AGOURON PHARMACEUTICALS INC (United States)

Author keywords

Binding free energy profile; Clustering; Ligand protein docking; Molecular recognition; Monte Carlo simulations; Structural similarity

Indexed keywords

BINDING ENERGY; CONFORMATIONS; CRYSTAL STRUCTURE; FORECASTING; FREE ENERGY; INTELLIGENT SYSTEMS; MOLECULAR RECOGNITION; MONTE CARLO METHODS; PROTEINS;

BINDING FREE ENERGY; BINDING FREE ENERGY PROFILE; CLUSTERINGS; CRYSTALS STRUCTURES; ENERGY PROFILE; HARD FAILURES; LIGAND-PROTEIN DOCKING; MONTE CARLO'S SIMULATION; PROTEIN DOCKING; STRUCTURAL SIMILARITY;

LIGANDS;

DOCKING PROTEIN; LIGAND;

ALGORITHM; ANALYTIC METHOD; ANALYTICAL ERROR; ARTICLE; CHEMICAL STRUCTURE; CLASSIFICATION; COMPUTER SIMULATION; CONFORMATION; CONTROLLED STUDY; CRYSTAL STRUCTURE; CRYSTALLIZATION; ENERGY; KINETICS; LIGAND BINDING; PRIORITY JOURNAL; PROTEIN INTERACTION; THERMODYNAMICS;

EID: 0033670301 PISSN: 0920654X EISSN: None Source Type: Journal
DOI: 10.1023/A:1008158231558 Document Type: Article

Times cited : (212)

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