Comparative residue interaction analysis (CoRIA): a 3D-QSAR approach to explore the binding contributions of active site residues with ligands

A novel approach termed comparative residue-interaction analysis (CoRIA), emphasizing the trends and principles of QSAR in a ligand-receptor environment has been developed to analyze and predict the binding affinity of enzyme inhibitors. To test this new approach, a training set of 36 COX-2 inhibito...

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Veröffentlicht in:	Journal of computer-aided molecular design 2006-06, Vol.20 (6), p.343-360
Hauptverfasser:	Datar, Prasanna A, Khedkar, Santosh A, Malde, Alpeshkumar K, Coutinho, Evans C
Format:	Artikel
Sprache:	eng
Schlagworte:	Affinity Amino acids Binding Binding Sites Biological activity COX-2 inhibitors Cyclooxygenase Inhibitors - chemistry Cyclooxygenase Inhibitors - metabolism Enzyme inhibitors Enzymes Formalism Ligands Monte Carlo Method Monte Carlo simulation Mutation Peptides Proteins Quantitative Structure-Activity Relationship Receptors Residues Simulated annealing Thermodynamics
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