Structure Mining Leveregaed Drug Design (SmiLeDD) is a computational drug design platform developed at thinkMolecular. The platform is a collection of a variety of proprietary, open-source and in-house tools that leverages the structural information of the target, biological data of known binders and associates the compounds with their plausible bioactive conformations in the targets. Thus, with the knowledge of the interaction hotspots and bioactive conformations, we design new compounds using denovo, fast follow-ons, fragment linking or any other suitable approach.

Working alongside the medicinal chemistry teams and with laser sharp focus on the target product profile, we refine our predictive models with program specific data and enhance the possibilities of success. Along with the structure-based models for target specific designs, we predict ~50 DMPK properties and prioritize compounds for synthesis based on multi parameter optimization.