Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
10593284 | Bioorganic & Medicinal Chemistry Letters | 2013 | 6 Pages |
Abstract
The performance of several structure-based design (SBD) approaches in predicting the binding affinity of diverse small molecule inhibitors co-crystallized to human renin was assessed to ascertain the modeling tool and method of choice required when dealing with structure-based lead optimization projects. Most of the SBD approaches investigated here were able to provide qualitative guidance, but quantitative accuracy as well as decisive discrimination between [in]actives is still not within reach. Such an outcome suggests that the current methods need improvement to capture the overall physics of the binding phenomenon for consistent applications in a lead optimization setting.
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Authors
Govindan Subramanian, Shashidhar N. Rao,