Unified heterogeneity-aware benchmark of drug synergy prediction: a cross-study analysis of traditional machine learning and graph deep learning models

Enhancing virtual screening of cystathionine β-synthase inhibitors: benchmarking target-specific machine-learning scoring functions against state-of-the-art AI docking and co-folding approaches

Cao-Minh Truong, Van-Thinh To, Nathalie Janel, Julien Dairou, Pedro J. Ballester, Olivier Taboureau, et al.

Abstract Cystathionine β-synthase (CBS) has emerged as an important therapeutic target implicated in cancer and Down syndrome, yet the discovery of selective CBS inhibitors remains challenging due to limited structural diversity of known ligands and the scarcity of target-focused…Read more