in Drug Discovery
MD2 uses artificial intelligence (AI) in drug discovery
Our scientists developed a novel platform to identify small-molecule hits that were suitable for flat proteins. Our methodology predicts potential hotspots on the target protein and assigns a protein-ligand specificity index, which can be extremely helpful during the lead generation stage. Coupled with medicinal chemistry design expertise and using modern drug discovery property predictors, our AI platform further supports the lead optimization process. Using our AI, we successfully generated novel leads with suitable properties for CNS delivery by allowing drug molecules to cross the blood-brain barrier (BBB) for brain cancer.