Prediction of kinase-inhibitor binding affinity using energetic parameters.
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ABSTRACT:
SUBMITTER: Usha S
PROVIDER: S-EPMC5267961 | biostudies-literature | 2016
REPOSITORIES: biostudies-literature
Publications
Prediction of kinase-inhibitor binding affinity using energetic parameters.
Usha Singaravelu S Selvaraj Samuel S
Bioinformation 20160615 3
The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlation coefficient of 0.93. The regression equation obtained was tested on 93 kinase-inhibitor complexes an ...[more]
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