Developing new small molecules that are bioactive is time-consuming, costly and rarely successful. As a mitigation strategy, we apply, for the first time, generative adversarial networks to de novo design of small molecules using a phenotype-based drug discovery approach. We trained our model on a set of 30,000 compounds and their respective morphological profiles extracted from high content images; no target information was used to train the model. Using this approach, we were able to automatically design agonist-like compounds of different molecular targets.
Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features
17 January 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.