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BMCBI
2008

Prediction of specificity-determining residues for small-molecule kinase inhibitors

13 years 3 months ago
Prediction of specificity-determining residues for small-molecule kinase inhibitors
Background: Designing small-molecule kinase inhibitors with desirable selectivity profiles is a major challenge in drug discovery. A high-throughput screen for inhibitors of a given kinase will typically yield many compounds that inhibit more than one kinase. A series of chemical modifications are usually required before a compound exhibits an acceptable selectivity profile. Rationalizing the selectivity profile for a small-molecule inhibitor in terms of the specificitydetermining kinase residues for that molecule can be an important step toward the goal of developing selective kinase inhibitors. Results: Here we describe S-Filter, a method that combines sequence and structural information to predict specificity-determining residues for a small molecule and its kinase selectivity profile. Analysis was performed on seven selective kinase inhibitors where a structural basis for selectivity is known. S-Filter correctly predicts specificity determinants that were described by independent ...
Daniel R. Caffrey, Elizabeth A. Lunney, Deborah J.
Added 09 Dec 2010
Updated 09 Dec 2010
Type Journal
Year 2008
Where BMCBI
Authors Daniel R. Caffrey, Elizabeth A. Lunney, Deborah J. Moshinsky
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