arXiv:1912.05079physics.chem-ph
Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space
Early discovery. Linked by one identifiable commenter. This paper is outside the main ranking; a mention is not an endorsement.
Abstract
We have developed a neural network potential energy function for use in drug discovery, with chemical element support extended from 41% to 94% of druglike molecules based on ChEMBL. We expand on the work of Smith et al., with their highly accurate network for the elements H, C, N, O, creating a network for H, C, N, O, S, F, Cl, P. We focus particularly on the calculation of relative conformer energies, for which we show that our new potential energy function has an RMSE of 0.70 kcal/mol for prospective druglike molecule conformers, substantially better than the previous state of the art. The speed and accuracy of this model could greatly accelerate the parameterization of protein-ligand binding free energy calculations for novel druglike molecules.
Predicting quantum mechanics energies of molecules using neural networks actually works, and can be used to speed up geometry optimization during drug discovery. See: https://arxiv.org/abs/1912.05079 https://chemrxiv.org/articles/Extending_the_Applicability_of...
comicjkView on HNParent context