Abstract: A computer-implemented method of designing a molecule and determining a route to synthesise the molecule is provided. The method comprises: receiving one or more desired properties of the molecule; generating one or more candidate molecules using a first machine learning technique that uses the one or more desired properties of the molecule as an input; and for at least one candidate molecule, computing one or more routes to synthesise the candidate molecule using a second machine learning technique.

Abstract: A computer-implemented method of training a machine learning model to learn ligand binding similarities between protein binding sites is disclosed. The method comprises inputting to the machine learning model: a representation of a first binding site; a representation of a second binding site, wherein the representations of the first and second binding sites comprise structural information; and a label comprising an indication of ligand binding similarity between the first binding site and the second binding site. The method also comprises outputting from the machine model a similarity indicator based on the representations of the first and second binding sites; performing a comparison between the similarity indicator and the label; and updating the machine learning model based on the comparison.