Overcoming the accuracy-generalization tradeoff in docking and scoring for prospective virtual screening
Garik Petrosyan, Vahagn Altunyan, Tsolak Ghukasyan, Tigran M. Abramyan, Grigor Arakelov, Aram Davtyan, Tigran Aghajanyan, Iskander Nakipov, Gagik Navasardyan, Arman Fahradyan, Hazarapet Tunanyan, Arman Simonyan, Paweł Janczyk, DAS Silva, Hayk Saribekyan, , Garegin A. Papoian
This paper introduces DODock and DOScore, hybrid ML/physics frameworks for docking and scoring that improve accuracy while generalizing better to novel molecules, showing significant improvements in hit rates for virtual screening.
bioRxiv · Aug 3, 2026 · PreprintBiophysics