The Oxcitas drug discovery models can be employed to rapidly develop drug candidates through in silico target-ligand, multi-factorial molecular screening. 

We have developed improved scoring functions for molecular docking which show superior performance in CASF powers (i.e., ranking, scoring, docking, and screening) when compared to state-of-the-art alternatives. We are routinely employing these tools for in silico screens and for the investigation of novel target-ligand interactions while providing evidence of the performance of our developments on both local and global relevant metrics.

Our efforts encompass the development of flexible mathematical models of physico-chemical properties of drug-target systems at varying degrees of complexity, from fast GPU-accelerated molecular docking to sophisticated molecular dynamics simulations, that can be fine-tuned depending on the needs of our partners.