Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome

Drew H. Bryant; Mark Moll; Paul W. Finn; Lydia E. Kavraki

doi:10.1371/journal.pcbi.1003087

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Open Access

Peer-reviewed

Research Article

Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome

Drew H. Bryant,

Affiliation Department of Computer Science, Rice University, Houston, Texas, United States of America
⨯
Mark Moll,

Affiliation Department of Computer Science, Rice University, Houston, Texas, United States of America
⨯
Paul W. Finn,

Affiliation InhibOx Ltd, Oxford, United Kingdom
⨯
Lydia E. Kavraki

* E-mail: kavraki@rice.edu

Affiliations Department of Computer Science, Rice University, Houston, Texas, United States of America, Department of Bioengineering, Rice University, Houston, Texas, United States of America
⨯

Combinatorial Clustering of Residue Position Subsets Predicts Inhibitor Affinity across the Human Kinome

Drew H. Bryant,
Mark Moll,
Paul W. Finn,
Lydia E. Kavraki

Published: June 6, 2013
https://doi.org/10.1371/journal.pcbi.1003087

About the Authors

Drew H. Bryant

Affiliation Department of Computer Science, Rice University, Houston, Texas, United States of America

Mark Moll

Affiliation Department of Computer Science, Rice University, Houston, Texas, United States of America

Paul W. Finn

Affiliation InhibOx Ltd, Oxford, United Kingdom

Lydia E. Kavraki

* E-mail: kavraki@rice.edu

Affiliations Department of Computer Science, Rice University, Houston, Texas, United States of America, Department of Bioengineering, Rice University, Houston, Texas, United States of America

Competing Interests

The authors have declared that no competing interests exist.

Author Contributions

Conceived and designed the experiments: DHB MM LEK. Performed the experiments: DHB. Analyzed the data: DHB MM PWF LEK. Contributed reagents/materials/analysis tools: DHB. Wrote the paper: DHB MM PWF LEK. Designed the software used in analysis: DHB.

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Phylogenetics
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Kinase inhibitors
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Protein kinases
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Binding analysis
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Protein structure comparison
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Protein structure
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Protein domains
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Protein structure prediction
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