Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1.
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| Title: | Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1. |
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| Authors: | Dhanabalan AK; Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, 603203, India., Devadasan V; Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, 603203, India. Shirai2011@gmail.com., Haribabu J; Facultad de Medicina, Universidad de Atacama, Los Carreras 1579, 1532502, Copiapó, Chile.; Chennai Institute of Technology (CIT), Chennai, Tamil Nadu, 600069, India., Krishnasamy G; Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai, Tamil Nadu, 600025, India. gunaunom@gmail.com. |
| Source: | Molecular diversity [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 2945-2977. Date of Electronic Publication: 2024 Oct 17. |
| Publication Type: | Journal Article |
| Journal Info: | Publisher: ESCOM Science Publishers Country of Publication: Netherlands NLM ID: 9516534 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1573-501X (Electronic) Linking ISSN: 13811991 NLM ISO Abbreviation: Mol Divers Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
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| FullText | Links: – Type: pdflink Text: Availability: 1 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 39417979 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Dhanabalan+AK%22">Dhanabalan AK</searchLink>; Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, 603203, India.<br /><searchLink fieldCode="AU" term="%22Devadasan+V%22">Devadasan V</searchLink>; Department of Biotechnology, School of Bioengineering, SRM Institute of Science and Technology, Kattankulathur, Tamil Nadu, 603203, India. Shirai2011@gmail.com.<br /><searchLink fieldCode="AU" term="%22Haribabu+J%22">Haribabu J</searchLink>; Facultad de Medicina, Universidad de Atacama, Los Carreras 1579, 1532502, Copiapó, Chile.; Chennai Institute of Technology (CIT), Chennai, Tamil Nadu, 600069, India.<br /><searchLink fieldCode="AU" term="%22Krishnasamy+G%22">Krishnasamy G</searchLink>; Centre of Advanced Study in Crystallography and Biophysics, University of Madras, Guindy Campus, Chennai, Tamil Nadu, 600025, India. gunaunom@gmail.com. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%229516534%22">Molecular diversity</searchLink> [Mol Divers] 2025 Aug; Vol. 29 (4), pp. 2945-2977. <i>Date of Electronic Publication: </i>2024 Oct 17. – Name: TypePub Label: Publication Type Group: TypPub Data: Journal Article – Name: TitleSource Label: Journal Info Group: Src Data: <i>Publisher: </i><searchLink fieldCode="PB" term="%22ESCOM+Science+Publishers%22">ESCOM Science Publishers </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>9516534 <i>Publication Model: </i>Print-Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-501X (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%2213811991%22">13811991 </searchLink><i>NLM ISO Abbreviation: </i>Mol Divers <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=39417979 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s11030-024-10997-4 Languages: – Code: eng Text: English PhysicalDescription: Pagination: StartPage: 2945 Titles: – TitleFull: Machine learning models to identify lead compound and substitution optimization to have derived energetics and conformational stability through docking and MD simulations for sphingosine kinase 1. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Dhanabalan AK – PersonEntity: Name: NameFull: Devadasan V – PersonEntity: Name: NameFull: Haribabu J – PersonEntity: Name: NameFull: Krishnasamy G IsPartOfRelationships: – BibEntity: Dates: – D: 01 M: 08 Text: 2025 Aug Type: published Y: 2025 Identifiers: – Type: issn-electronic Value: 1573-501X Numbering: – Type: volume Value: 29 – Type: issue Value: 4 Titles: – TitleFull: Molecular diversity Type: main |
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