Epigenetic drug discovery: systematic assessment of chemical space.

Loharch, Saurabh and Parkesh, Raman (2019) Epigenetic drug discovery: systematic assessment of chemical space. Future medicinal chemistry, 11 (21). ISSN 1756-8927

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Official URL: https://www.future-science.com/doi/abs/10.4155/fmc...

Abstract

The druggability of epigenetic targets has prompted researchers to develop small-molecule therapeutics. However, no systematic assessment has ever been done to investigate the chemical space of epigenetic modulators. Herein, we report a comprehensive chemoinformatic analysis of epigenetic ligands from EpiDBase, HEMD, ChEMBL and PubChem databases. Nearly, 0.45 × 10 ligands were analyzed for assay interference compounds, target profiling, drug-like properties and hit prioritization. After eliminating approximately 96,000 problematic compounds, the remaining 0.36 × 10 compounds were studied for their physicochemical distributions, principal component analysis and hit prioritization. More than 30% of assay interference compounds were determined for many proteins. This systematic assessment of epigenetic ligands will help in the enrichment of screening libraries with high-quality compounds and thus, the generation of efficacious drug candidates.

Item Type: Article
Additional Information: Copyright of this article belongs to Future Science Ltd
Uncontrolled Keywords: ADMET; PAINS; chemical space; chemoinformatics; drug likeness; epigenetic drug discovery
Subjects: Q Science > QR Microbiology
Depositing User: Dr. K.P.S.Sengar
Date Deposited: 06 Dec 2019 17:28
Last Modified: 06 Dec 2019 17:28
URI: http://crdd.osdd.net/open/id/eprint/2517

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