Molecular docking is limitless in selecting compound sets to screen because both in-stock and virtual compounds are dockable. While virtual molecules cover larger chemical space than the stock ones and represent a pool of novel structures and chemotypes, the major issue with the virtual entities, however, is whether the molecules can be accessed synthetically within the acceptable time period at the reasonable price.<br/>A solution to the virtual problem is to utilize in-stock qualified building blocks into in-house validated reactions. We have called this synthesizable space – REAL database (REAL = readily accessible). REAL database comprises derivatives of 120 thousand stock building blocks combined via 119 reaction schemes that have been tested in more than 3 million experiments affording 2.3 million stock compounds.<br/>REAL database covers most of the medicinal chemistry relevant chemical space including REAL building blocks, REAL fragments, REAL drug-like, REAL covalent modifiers, REAL PPI modulators. Common features of the compounds within the database enable the transition from the fragments to the lead-like or the drug-like molecules simplifying optimization of a hit and generation of hit follow-up libraries. We have demonstrated the applicability of REAL compounds to initial hit finding in several projects.

Making virtual REAL: Synthetically feasible compounds and their exploration in docking screens

255th National Meeting (2018)

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