Antoine Daina

Knowledge-guided machine-learning and reverse screening combined method to predict cancer cell line responses to cytotoxic molecules

The paper develops a method combining machine learning and reverse screening to predict cancer cell line responses to cytotoxic molecules, achieving 71% accuracy in identifying experimental targets.

Rethinking Molecular Beauty in the Deep Learning Era

This paper introduces OiiSTER-map, a 2D heatmap to evaluate molecular quality in generative chemistry by combining bioactivity and structural features, aiming to improve drug discovery assessment.