Efficient Multi-Objective Molecular Optimization in a Continuous Latent Space [post]

Robin Winter, Floriane Montanari, Andreas Steffen, Hans Briem, Frank Noé, Djork-Arné Clevert
2019 unpublished
In this work, we propose a novel method that combines in silico prediction of molecular properties such as biological activity or pharmacokinetics with an in silico optimization algorithm, namely Particle Swarm Optimization. Our method takes a starting compound as input and proposes new molecules with more desirable (predicted) properties. It navigates a machine-learned continuous representation of a drug-like chemical space guided by a de ned objective function. The objective function combines
more » ... multiple in silico prediction models, de ned desirability ranges and substructure constraints. We demonstrate that our proposed method is able to consistently nd more desirable molecules for the studied tasks in relatively short time.<br>
doi:10.26434/chemrxiv.7971101 fatcat:frcde7wmh5aofhygu4ih2qukve