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Epigenetic Target Profiler: A Web Server to Predict Epigenetic Targets of Small Molecules

preprint
submitted on 06.01.2021, 04:13 and posted on 07.01.2021, 04:51 by Norberto Sánchez-Cruz, Jose L. Medina-Franco

Motivation: The identification of protein targets of small molecules is essential for drug discovery. With the increasing amount of chemogenomic data in the public domain, multiple ligand-based models for target prediction have emerged. However, these models are generally biased by the number of known ligands for different targets, which involves an underrepresentation of epigenetic targets. Epigenetic drug discovery is of increasing importance but there are no open tools for epigenetic target prediction.

Results: We introduce Epigenetic Target Profiler (ETP), a freely accessible and easy-to-use web application for the prediction of epigenetic targets of small molecules. For a query compound, ETP predicts its bioactivity profile over a panel of 55 different epigenetic targets. To that aim, ETP uses a consensus model based on two binary classification models for each target, relying on support vector machines and built on molecular fingerprints of different design. A distance-to-model parameter related to the reliability of the predictions is included to facilitate their interpretability and assist the identification of small molecules with potential epigenetic activity.

Funding

Dirección General de Cómputo y de Tecnologías de Información y Comunicación (DGTIC), UNAM, project LANCAD-UNAM-DGTIC-335

Consejo Nacional de Ciencia y Tecnología (CONACyT), Mexico, grant 282785.

History

Email Address of Submitting Author

norberto.sc90@gmail.com

Institution

National Autonomous University of Mexico

Country

Mexico

ORCID For Submitting Author

0000-0003-2707-3966

Declaration of Conflict of Interest

No conflict of interest

Version Notes

Version one, not peer-reviewed