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.
1 code implementation • 5 Nov 2023 • Artem Tsypin, Leonid Ugadiarov, Kuzma Khrabrov, Alexander Telepov, Egor Rumiantsev, Alexey Skrynnik, Aleksandr I. Panov, Dmitry Vetrov, Elena Tutubalina, Artur Kadurin
Our results demonstrate that the neural network trained with GOLF performs on par with the oracle on a benchmark of diverse drug-like molecules using $50$x less additional data.