The scoring components include the following seven physicochemical properties, calculated with RDKit : molecular weight (MW), partition coefficient (SlogP), hydrogen bond donors (Lipinski) (HBD), hydrogen bond acceptors (Lipinski) (HBA), polar surface area (PSA), number of rotatable bonds and the number of aromatic rings. We assume that all properties are transformed with the double sigmoid function, with unknown HIGH and LOW parameters. The other two parameters of the double sigmoids are set to fixed values deemed good for each property based on prior knowledge, provided in Supplementary material Section 2.2. We aggregate the scores using weighted geometric average (eq.( )).