Physical Binding Pocket Induction for Affinity Prediction

Computational methods for predicting ligand affinity where no protein structure is known generally take the form of regression analysis based on molecular features that have only a tangential relationship to a protein/ligand binding event. Such methods have limited utility when structural variation...

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Veröffentlicht in:	Journal of medicinal chemistry 2009-10, Vol.52 (19), p.6107-6125
Hauptverfasser:	Langham, James J, Cleves, Ann E, Spitzer, Russell, Kirshner, Daniel, Jain, Ajay N
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Sites Biological and medical sciences General pharmacology Ligands Medical sciences Models, Molecular Neural Networks (Computer) Peptide Fragments Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Protein Binding Receptor, Serotonin, 5-HT1A - metabolism
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