Analysis of binding affinities for celecoxib analogues with COX-1 and COX-2 from combined docking and Monte Carlo simulations and insight into the COX-2/COX-1 selectivity

Journal of the American Chemical Society

Volumn 122, Issue 39, 2000, Pages 9455-9466

  Price, Melissa L Plount ^a   Jorgensen, William L ^a  

^a YALE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENESULFONIC ACID DERIVATIVE; CELECOXIB; CYCLOOXYGENASE 1; CYCLOOXYGENASE 2; ISOLEUCINE; NONSTEROID ANTIINFLAMMATORY AGENT; VALINE;

AMINO ACID SUBSTITUTION; ARTICLE; BINDING AFFINITY; DRUG DESIGN; DRUG MECHANISM; DRUG PROTEIN BINDING; DRUG SELECTIVITY; ENERGY TRANSFER; ENZYME CONFORMATION; GASTROINTESTINAL SYMPTOM; HUMAN; SIMULATION; SYSTEM ANALYSIS;

EID: 0000377939     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja001018c     Document Type: Article

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