Efficient multi-objective molecular optimization in a continuous latent space
Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert · Chemical Science · 2019
prediction models, defined desirability ranges and substructure constraints. We demonstrate that our proposed method is able to consistently find more desirable molecules for the studied tasks in relatively short time. We hope that our method can support medicinal chemists in accelerating and improving the lead optimization process.