Entos Transforms Drug Discovery With NVIDIA AI-Powered Molecular Simulation
Автор: NVIDIA Developer
Загружено: 2021-11-09
Просмотров: 5521
Описание: Entos has developed OrbNet, a graph neural network that models chemistry at the atomic level where quantum mechanics governs how atoms interact with each other. Intertwining quantum mechanics and deep learning, OrbNet can predict energies and forces to drive molecular simulations, allowing Entos to design covalent inhibitors. On NVIDIA GPUs, the calculations are 1,000 times faster than density functional theory (DFT).
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