EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.

ABSTRACT: The objective of this work is to design a molecular generator capable of exploring known as well as unfamiliar areas of the chemical space. Our method must be flexible to adapt to very different problems. Therefore, it has to be able to work with or without the influence of prior data and knowledge. Moreover, regardless of the success, it should be as interpretable as possible to allow for diagnosis and improvement. We propose here a new open source generation method using an evolutionary algorithm to sequentially build molecular graphs. It is independent of starting data and can generate totally unseen compounds. To be able to search a large part of the chemical space, we define an original set of 7 generic mutations close to the atomic level. Our method achieves excellent performances an

SUBMITTER: Leguy J 

PROVIDER: S-EPMC7494000 | biostudies-literature | 2020 Sep

REPOSITORIES: biostudies-literature