Epigenetic drug discovery: systematic assessment of chemical space.
IR@IMTECH: CSIR-Institute of Microbial Technology, Chandigarh
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| Title |
Epigenetic drug discovery: systematic assessment of chemical space.
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| Creator |
Loharch, Saurabh
Parkesh, Raman |
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| Subject |
QR Microbiology
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| 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.
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| Publisher |
Future Science Ltd
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| Date |
2019-11-08
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| Type |
Article
PeerReviewed |
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| 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/ |
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| Identifier |
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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