A comprehensive exploration of the druggable conformational space of protein kinases using AI-predicted structures

Noah B. Herrington; Yan Chak Li; David Stein; Gaurav Pandey; Avner Schlessinger

doi:10.1371/journal.pcbi.1012302

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Open Access

Peer-reviewed

Research Article

A comprehensive exploration of the druggable conformational space of protein kinases using AI-predicted structures

Noah B. Herrington,

Roles Conceptualization, Data curation, Formal analysis, Investigation, Methodology, Software, Validation, Visualization, Writing – original draft, Writing – review & editing

Affiliation Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America

https://orcid.org/0000-0002-9467-238X

⨯
Yan Chak Li,

Roles Data curation, Formal analysis, Investigation, Methodology, Validation, Writing – review & editing

Affiliation Department of Genetics and Genomic Sciences, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America
⨯
David Stein,

Roles Data curation, Methodology, Software, Validation, Writing – review & editing

Affiliations Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America, Department of Genetics and Genomic Sciences, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America
⨯
Gaurav Pandey ,

Roles Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Supervision, Validation, Visualization, Writing – review & editing

* E-mail: gaurav.pandey@mssm.edu (GP); avner.schlessinger@mssm.edu (AS)

Affiliations Department of Genetics and Genomic Sciences, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America, Department of Artificial Intelligence and Human Health, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America

https://orcid.org/0000-0003-1939-679X

⨯
Avner Schlessinger

Roles Conceptualization, Formal analysis, Funding acquisition, Investigation, Methodology, Project administration, Resources, Software, Supervision, Validation, Visualization, Writing – original draft, Writing – review & editing

* E-mail: gaurav.pandey@mssm.edu (GP); avner.schlessinger@mssm.edu (AS)

Affiliation Department of Pharmacological Sciences, Icahn School of Medicine at Mount Sinai, New York, New York, United States of America

https://orcid.org/0000-0003-4007-7814

⨯

A comprehensive exploration of the druggable conformational space of protein kinases using AI-predicted structures

Noah B. Herrington,
Yan Chak Li,
David Stein,
Gaurav Pandey,
Avner Schlessinger

Published: July 24, 2024
https://doi.org/10.1371/journal.pcbi.1012302

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Protein structure prediction
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Protein structure
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Protein structure databases
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Drug discovery
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Protein structure comparison
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Protein structure determination
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Tyrosine kinases
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