Hall of Fame

During the last 12 months we have been working on designing small molecules to interfere with calpain binding to p35 (CDK5’s activator) to prevent its conversion to the pathogenic p25. It is a new hypothesis with no previous reference compounds, so we mainly relied on the computational de novo design techniques in both the hit to lead and lead optimization stages of our project. Inspirator mode in SeeSAR came in handy in each of the aforementioned stages through its powerful and user-friendly core-replacement and fragment-growing options. Hits were first generated by virtual screening of the ZINC database using a pharmacophore...