Toward an optimal docking and free energy calculation scheme in ligand design with application to COX-1 inhibitors

Journal of Chemical Information and Modeling

Volumn 54, Issue 5, 2014, Pages 1488-1499

  Shamsudin Khan, Yasmin ^a   Gutiérrez De Terán, Hugo ^a   Boukharta, Lars ^a   Åqvist, Johan ^a  

^a UPPSALA UNIVERSITY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

DRUG PRODUCTS; FREE ENERGY; LIGANDS; MOLECULAR MODELING;

COMPUTATIONAL PROTOCOLS; FREE-ENERGY CALCULATIONS; INDEPENDENT MEASUREMENT; LINEAR INTERACTION ENERGIES (LIE); MEAN UNSIGNED ERRORS; NONSTEROIDAL ANTI-INFLAMMATORY DRUGS; SELECTIVE INHIBITORS; SYSTEMATIC EXPLORATION;

BINDING ENERGY;

CYCLOOXYGENASE 1; LIGAND; NONSTEROID ANTIINFLAMMATORY AGENT; PROSTAGLANDIN SYNTHASE INHIBITOR; PROTEIN BINDING;

ALGORITHM; ANIMAL; CHEMISTRY; DRUG DESIGN; HUMAN; METABOLISM; MOLECULAR DOCKING; PROTEIN CONFORMATION; SEQUENCE HOMOLOGY; STRUCTURE ACTIVITY RELATION; THERMODYNAMICS;

ALGORITHMS; ANIMALS; ANTI-INFLAMMATORY AGENTS, NON-STEROIDAL; CYCLOOXYGENASE 1; CYCLOOXYGENASE INHIBITORS; DRUG DESIGN; HUMANS; LIGANDS; MOLECULAR DOCKING SIMULATION; PROTEIN BINDING; PROTEIN CONFORMATION; SEQUENCE HOMOLOGY, AMINO ACID; STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84901600687     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci500151f     Document Type: Article

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