FREED++: Improving RL Agents for Fragment-Based Molecule Generation by Thorough Reproduction

no code implementations • 18 Jan 2024 • Alexander Telepov, Artem Tsypin, Kuzma Khrabrov, Sergey Yakukhnov, Pavel Strashnov, Petr Zhilyaev, Egor Rumiantsev, Daniel Ezhov, Manvel Avetisian, Olga Popova, Artur Kadurin

A rational design of new therapeutic drugs aims to find a molecular structure with desired biological functionality, e. g., an ability to activate or suppress a specific protein via binding to it.

Molecular Docking Reinforcement Learning (RL)