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Epigenetic drug discovery: systematic assessment of chemical space.

DIR@IMTECH: CSIR-Institute of Microbial Technology

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Title Epigenetic drug discovery: systematic assessment of chemical space.
 
Creator Loharch, Saurabh
Parkesh, Raman
 
Subject QR Microbiology
 
Description 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.
 
Publisher Future Science Ltd
 
Date 2019-11-08
 
Type Article
PeerReviewed
 
Relation https://www.future-science.com/doi/abs/10.4155/fmc-2019-0096?rfr_dat=cr_pub%3Dpubmed&url_ver=Z39.88-2003&rfr_id=ori%3Arid%3Acrossref.org&journalCode=fmc
http://crdd.osdd.net/open/2517/
 
Identifier Loharch, Saurabh and Parkesh, Raman (2019) Epigenetic drug discovery: systematic assessment of chemical space. Future medicinal chemistry, 11 (21). ISSN 1756-8927