TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics-Reference-Cited by-同舟云学术

TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics

Published:2022-02-04 Issue:4 Volume:62 Page:785-800
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Rai Brajesh K.¹^ORCID,Sresht Vishnu¹,Yang Qingyi²^ORCID,Unwalla Ray²^ORCID,Tu Meihua²,Mathiowetz Alan M.²,Bakken Gregory A.³

Affiliation:

1. Simulation and Modeling Sciences, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States

2. Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States

3. Digital, Pfizer, Eastern Point Road, Groton, Connecticut 06340, 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.1c01346

Reference71 articles.

1. Conformation Generation: The State of the Art

2. Docking Screens for Novel Ligands Conferring New Biology

3. State-of-the-art in ligand-based virtual screening

4. The Cambridge Structural Database

5. The Protein Data Bank

Cited by 21 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Quantum chemical package Jaguar: A survey of recent developments and unique features;The Journal of Chemical Physics;2024-08-02

2. Benchmarking Quantum Mechanical Levels of Theory for Valence Parametrization in Force Fields;The Journal of Physical Chemistry B;2024-08-01

3. Quantum mechanical-based strategies in drug discovery: Finding the pace to new challenges in drug design;Current Opinion in Structural Biology;2024-08

4. AI's role in pharmaceuticals: Assisting drug design from protein interactions to drug development;Artificial Intelligence Chemistry;2024-06

5. A machine learning-based high-precision density functional method for drug-like molecules;Artificial Intelligence Chemistry;2024-06