| Autor: |
Srinivasan, J., Castellino, A., Bradley, E. K., Eksterowicz, J. E., Grootenhuis, P. D. J., Putta, S., Stanton, R. V. |
| Zdroj: |
Journal of Medicinal Chemistry; June 2002, Vol. 45 Issue: 12 p2494-2500, 7p |
| Abstrakt: |
A novel shape−feature-based computational method is described and used to rapidly filter compound libraries. The computational model, built using three-dimensional conformations of active and inactive molecules, consists of a collection of whole molecule shapes and chemical feature positions that are ranked according to their correlation with activity. A small ensemble of these shapes and features is used to filter virtual compound libraries. The method is applied to two thrombin data sets and is shown to be efficient in identifying novel scaffolds with enhanced hit rates. |
| Databáze: |
Supplemental Index |
| Externí odkaz: |
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