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

ABSTRACT:

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 specificity-determining 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 selecti

SUBMITTER: Caffrey DR 

PROVIDER: S-EPMC2655090 | biostudies-literature | 2008 Nov

REPOSITORIES: biostudies-literature