In this work, we present a method for discovering that a certain catalyst-template such as a tertiary amine can be used to catalyze a certain reaction such as the MBH reaction. We build reaction networks for the reactants of the MBH reaction with 11 different catalyst-templates and use them to detect the presence/absence of catalytic activity. As part of the method we also map out a proposed mechanism for the catalyzed reaction. We demonstrate the method by re-discovering tertiary amines and phosphines as catalysts for the MBH reaction. From the found reaction profile we extract a transition state (TS) template for the ratedetermining step. With the TS-template available, the genetic algorithm (GA) applied by Seumer et al. can be used to optimize the catalytic activity. This represents an end-to-end approach for de novo catalyst discovery starting from no prior knowledge about how a reaction can be catalyzed and ending with a range of possible catalysts optimized for said reaction (Figure ). Within drug discovery, two of the crucial steps are lead identification and lead optimization. Lead identification is the task of finding a compound that is active against a specific drug target. Once a lead