Research & Publications

Deep Docking: A Deep Learning Platform for Augmentation of Structure-Based Drug Discovery

F Gentile, V Agrawal, M Hsing, AT Ton, F Ban, U Norinder, ME Gleave,  A Cherkasov

ACS Central Science 6 (6), 939-949, 2020

The transformational role of GPU computing and deep learning in drug discovery

M Pandey, M Fernandez, F Gentile, O Isayev, A Tropsha, AC Stern, A. Cherkasov

Nature Machine Intelligence 4 (3), 211-221, 2022

Artificial intelligence–enabled virtual screening of ultra-large chemical libraries with deep docking

F Gentile, JC Yaacoub, J Gleave, M Fernandez, AT Ton, F Ban, A Stern, A. Cherkasov

Nature Protocols 17 (3), 672-697, 2022

Integrating QSAR modelling and deep learning in drug discovery: the emergence of deep QSAR

A Tropsha, O Isayev, A Varnek, G Schneider, A Cherkasov

Nature Reviews Drug Discovery 23 (2), 141-155, 2024

The Six Ds of Exponentials and drug discovery: A path toward reversing Eroom’s law

A Tropsha, HJ Martin, A Cherkasov

Drug Discovery Today, 104341, 2025

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