Performance of 3D-Database Molecular Docking Studies into Homology Models

The performance of docking studies into protein active sites constructed by homology model building was investigated using CDK2 and factor VIIa screening data sets. When the sequence identity between model and template near the binding site area is greater than approximately 50%, roughly 5 times mor...

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Veröffentlicht in:	Journal of medicinal chemistry 2004-01, Vol.47 (3), p.764-767
Hauptverfasser:	Oshiro, Connie, Bradley, Erin K, Eksterowicz, John, Evensen, Erik, Lamb, Michelle L, Lanctot, J. Kevin, Putta, Santosh, Stanton, Robert, Grootenhuis, Peter D. J
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Sites Biological and medical sciences CDC2-CDC28 Kinases - chemistry Combinatorial Chemistry Techniques Crystallography, X-Ray Cyclin-Dependent Kinase 2 Databases, Factual Factor VII - chemistry General pharmacology Medical sciences Models, Molecular Pharmacology. Drug treatments Physicochemical properties. Structure-activity relationships Protein Binding Quantitative Structure-Activity Relationship
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Zusammenfassung:	The performance of docking studies into protein active sites constructed by homology model building was investigated using CDK2 and factor VIIa screening data sets. When the sequence identity between model and template near the binding site area is greater than approximately 50%, roughly 5 times more active compounds are identified than would be found randomly. This performance is comparable to docking to crystal structures.
ISSN:	0022-2623 1520-4804
DOI:	10.1021/jm0300781