Cell Morphology-Guided De Novo Hit Design by Conditioning Generative Adversarial Networks on Phenotypic Image Features
2020-01-17T16:52:59Z (GMT) by
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.