Prioritizing the Best Molecules in Drug Discovery
Morgan Morris, Andy Smith and Stuart Firth-Clark
Virtual screening methodologies have revolutionized the scope of drug discovery projects through in silico analysis of millions of compounds to identify potential hits. Cresset’s Blaze™ platform matches databases of molecules against a bioactive reference through comparing their molecular electrostatic and shape features and subsequently calculating the resulting similarity scores. This allows a known pharmacophore to be used as a template for new lead compound generation using large compound libraries.
One obstacle, however, can be a lack of orthogonal techniques to analyze results. In this poster, we highlight how Blaze screenings can be triaged using techniques such as docking and electrostatic complementarity (EC) scores to refine the selected molecules further.