De Novo targeted library design with SYNOPSIS

SYNOPSIS simulates organic synthesis steps and ranks the reaction products with an (external) function for desirability. When used as de novo compound generator, allowing all or some reactions and reagents, SYNOPSIS will generate optimized novel compounds for the chosen properties. We have applied this to the design of HIV-1 Reverse Transcriptase inhibitors with a docking based function, but also with the ligand based NSGASEAL steric and electronic similarity score.