REAL compounds with predicted biological activity
Accessing new chemistry for drug discovery has been recently facilitated by the approach developed by John Irwin et al. (DOI: 10.1021/acs.jcim.7b00316). Combination of Similarity Ensemble Approach (SEA) with the maximum Tanimoto similarity to the nearest bioactive was found to provide efficient prediction for all 400 million commercially available compounds in ZINC database including 340 million Enamine’s REAL compounds. You can access the files at https://zinc15.docking.organd http://files.docking.org/catalogs/20/enamine-v/. REAL compounds will be synthesized at Enamine on your request in less than 3 weeks with over 85% success rate!