Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules
Author:
Affiliation:
1. Molsoft L.L.C., 11199 Sorrento Valley Road, S209, San Diego, California92121, United States
2. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California92093, United States
Publisher
American Chemical Society (ACS)
Subject
Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.2c00790
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2. TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics
3. Computational reinvestigation of the bithiophene torsion potential
4. Torsional potential of 4,4′-bipyridine: Ab initio analysis of dispersion and vibrational effects
5. The Cambridge Structural Database
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