TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics.
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| Title: | TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. |
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| Authors: | Rai BK; Simulation and Modeling Sciences, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States., Sresht V; Simulation and Modeling Sciences, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States., Yang Q; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States., Unwalla R; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States., Tu M; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States., Mathiowetz AM; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States., Bakken GA; Digital, Pfizer, Eastern Point Road, Groton, Connecticut 06340, United States. |
| Source: | Journal of chemical information and modeling [J Chem Inf Model] 2022 Feb 28; Vol. 62 (4), pp. 785-800. Date of Electronic Publication: 2022 Feb 04. |
| Publication Type: | Journal Article; Research Support, Non-U.S. Gov't |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 101230060 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1549-960X (Electronic) Linking ISSN: 15499596 NLM ISO Abbreviation: J Chem Inf Model Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 35119861 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Rai+BK%22">Rai BK</searchLink>; Simulation and Modeling Sciences, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Sresht+V%22">Sresht V</searchLink>; Simulation and Modeling Sciences, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Yang+Q%22">Yang Q</searchLink>; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Unwalla+R%22">Unwalla R</searchLink>; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Tu+M%22">Tu M</searchLink>; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Mathiowetz+AM%22">Mathiowetz AM</searchLink>; Medicine Design, Pfizer Worldwide Research Development and Medical, 610 Main Street, Cambridge, Massachusetts 02139, United States.<br /><searchLink fieldCode="AU" term="%22Bakken+GA%22">Bakken GA</searchLink>; Digital, Pfizer, Eastern Point Road, Groton, Connecticut 06340, United States. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%22101230060%22">Journal of chemical information and modeling</searchLink> [J Chem Inf Model] 2022 Feb 28; Vol. 62 (4), pp. 785-800. <i>Date of Electronic Publication: </i>2022 Feb 04. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article; Research Support, Non-U.S. Gov't – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22American+Chemical+Society%22">American Chemical Society </searchLink><i>Country of Publication: </i>United States <i>NLM ID: </i>101230060 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1549-960X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2215499596%22">15499596 </searchLink><i>NLM ISO Abbreviation: </i>J Chem Inf Model <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=35119861 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1021/acs.jcim.1c01346 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 785 Titles: – TitleFull: TorsionNet: A Deep Neural Network to Rapidly Predict Small-Molecule Torsional Energy Profiles with the Accuracy of Quantum Mechanics. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Rai BK – PersonEntity: Name: NameFull: Sresht V – PersonEntity: Name: NameFull: Yang Q – PersonEntity: Name: NameFull: Unwalla R – PersonEntity: Name: NameFull: Tu M – PersonEntity: Name: NameFull: Mathiowetz AM – PersonEntity: Name: NameFull: Bakken GA IsPartOfRelationships: – BibEntity: Dates: – D: 28 M: 02 Text: 2022 Feb 28 Type: published Y: 2022 Identifiers: – Type: issn-electronic Value: 1549-960X Numbering: – Type: volume Value: 62 – Type: issue Value: 4 Titles: – TitleFull: Journal of chemical information and modeling Type: main |
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