The 5000 top-scoring molecules were divided into two groups, based on their similarity to the finetuning set (measured via Tanimoto similarity on extended connectivity fingerprints of scaffolds) using a similarity threshold of 60%. The designs in the lists were grouped by their most similar training molecule and ranked by the log-likelihood score (equation ( )). The highest-scoring molecule in each group was picked. The top five molecules of the design lists (i.e., 1-5 for higher similarity, and 6-10 for lower similarity) and their most similar actives (11 to 16) were selected for molecular dynamics simulations.