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Rai et al., 2020 - Google Patents

TorsionNet: A deep neural network to rapidly predict small molecule torsion energy profiles with the accuracy of quantum mechanics

Rai et al., 2020

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Document ID
17115990010913149361
Author
Rai B
Sresht V
Yang Q
Unwalla R
Tu M
Mathiowetz A
Bakken G
Publication year

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Snippet

TorsionNet: A Deep Neural Network to Rapidly Predict Small Molecule Torsion Energy Profiles with the Accuracy of Quantum Mechanics Brajesh K. Rai*, 1, Vishnu Sresht1, Qingyi Yang2, Ray Unwalla2, Meihua Tu2, Alan M. Mathiowetz2, and Gregory A. Bakken3 …
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    • G06F19/10—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
    • G06F19/16—Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
    • G—PHYSICS
    • G06—COMPUTING; CALCULATING; COUNTING
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    • G06F19/708—Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for data visualisation, e.g. molecular structure representations, graphics generation, display of maps or networks or other visual representations
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