Schrödinger-ANI: An Eight-Element Neural Network Interaction Potential with Greatly Expanded Coverage of Druglike Chemical Space

no code implementations • 22 Nov 2019 • James M. Stevenson, Leif D. Jacobson, Yutong Zhao, Chuanjie Wu, Jon Maple, Karl Leswing, Edward Harder, Robert Abel

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.

Drug Discovery