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Towards Computational Drug Discovery

EXAMPLE PUBLICATIONS:

Luke H Elder, Alexey V. Onufriev, ``Using Deep Graph Neural Networks Improves Physics-Based Hydration Free Energy Predictions Even for Molecules Outside of the Training Set Distribution", J. Phys. Chem. B, 129, 7483−7498 (2025).

N Forouzesh, F Ghafouri, IS Tolokh, and Alexey V. Onufriev, ``Optimal Dielectric Boundary for Binding Free Energy Estimates in the Implicit Solvent", Journal of Chemical Information and Modeling, 64, 9433-9448 (2024).

EXAMPLE PROJECTS:

Accurate and efficient prediction of binding affinity of small molecules (drug candidates) to their molecular targets is a long standing unsolved problem. We use a combination of computational approaches, including, most recently, deep learning, to address the problem.

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