Structure-based drug discovery with deep learning

26 December 2022

Papers citing "Structure-based drug discovery with deep learning"

7 / 7 papers shown

Title
DiffDock: Diffusion Steps, Twists, and Turns for Molecular Docking Gabriele Corso Hannes Stärk Bowen Jing Regina Barzilay Tommi Jaakkola DiffM 130 399 0 04 Oct 2022
De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning Andrew D. McNaughton Mridula Bontha C. Knutson Jenna A. Pope Neeraj Kumar AI4CE 26 4 0 21 May 2022
Keeping it Simple: Language Models can learn Complex Molecular Distributions Daniel Flam-Shepherd Kevin Zhu A. Aspuru‐Guzik 122 142 0 06 Dec 2021
Geometric Deep Learning: Grids, Groups, Graphs, Geodesics, and Gauges M. Bronstein Joan Bruna Taco S. Cohen Petar Velivcković GNN 163 1,095 0 27 Apr 2021
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials Simon L. Batzner Albert Musaelian Lixin Sun Mario Geiger J. Mailoa M. Kornbluth N. Molinari Tess E. Smidt Boris Kozinsky 188 1,218 0 08 Jan 2021
MoleculeNet: A Benchmark for Molecular Machine Learning Zhenqin Wu Bharath Ramsundar Evan N. Feinberg Joseph Gomes C. Geniesse Aneesh S. Pappu K. Leswing Vijay S. Pande OOD 154 1,748 0 02 Mar 2017
Geometric deep learning: going beyond Euclidean data M. Bronstein Joan Bruna Yann LeCun Arthur Szlam P. Vandergheynst GNN 231 3,202 0 24 Nov 2016