@article{open2517,
          volume = {11},
          number = {21},
           month = {November},
          author = {Saurabh Loharch and Raman Parkesh},
            note = {Copyright of this article belongs to Future Science Ltd},
           title = {Epigenetic drug discovery: systematic assessment of chemical space.},
       publisher = {Future Science Ltd},
            year = {2019},
         journal = {Future medicinal chemistry},
        keywords = {ADMET; PAINS; chemical space; chemoinformatics; drug likeness; epigenetic drug discovery},
             url = {http://crdd.osdd.net/open/2517/},
        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 {$\times$} 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 {$\times$} 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.}
}