A representative example of catalyst design is the application of CatVS to the investigation and discovery of novel catalysts. TSFFs for several reactions including asymmetric dihydroxylation and rhodiumcatalyzed asymmetric hydrogenation had previously been developed using Q2MM. When Q2MM was integrated into CatVS, real-world case studies were carried out. Prediction of the (DHQD)2PHAL-catalyzed dihydroxylation of a dozen substrates revealed a mean unsigned error of about 0.6 kcal/mol, while the screening of rhodium ligands for Rh-catalyzed asymmetric hydrogenation of enamides was also Box 3. Computational platforms for asymmetric catalyst design.