In silico discovery of novel small-molecule PD-L1 inhibitors through a multi-stage computational workflow integrating machine learning and molecular dynamics.
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| Title: | In silico discovery of novel small-molecule PD-L1 inhibitors through a multi-stage computational workflow integrating machine learning and molecular dynamics. |
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| Authors: | Garmabdari A; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran., Ayyoubzadeh SM; Department of Health Information Management, School of Allied Medical Sciences, Tehran University of Medical Sciences, Tehran, Iran., Ashkezari FD; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran., Shahhosseini S; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran., Tabatabai SA; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran. sa_tabatabai@yahoo.com., Rezaee E; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran. Elham_rezaee63@yahoo.com. |
| Source: | Journal of computer-aided molecular design [J Comput Aided Mol Des] 2026 May 25; Vol. 40 (1). Date of Electronic Publication: 2026 May 25. |
| Publication Type: | Journal Article; Research Support, Non-U.S. Gov't |
| Journal Info: | Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Electronic Cited Medium: Internet ISSN: 1573-4951 (Electronic) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE |
| Database: | MEDLINE Ultimate |
| FullText | Text: Availability: 0 |
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| Header | DbId: mdl DbLabel: MEDLINE Ultimate An: 42185552 AccessLevel: 2 PubType: Academic Journal PubTypeId: academicJournal PreciseRelevancyScore: 0 |
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| Items | – Name: Title Label: Title Group: Ti Data: In silico discovery of novel small-molecule PD-L1 inhibitors through a multi-stage computational workflow integrating machine learning and molecular dynamics. – Name: Author Label: Authors Group: Au Data: <searchLink fieldCode="AU" term="%22Garmabdari+A%22">Garmabdari A</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran.<br /><searchLink fieldCode="AU" term="%22Ayyoubzadeh+SM%22">Ayyoubzadeh SM</searchLink>; Department of Health Information Management, School of Allied Medical Sciences, Tehran University of Medical Sciences, Tehran, Iran.<br /><searchLink fieldCode="AU" term="%22Ashkezari+FD%22">Ashkezari FD</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran.<br /><searchLink fieldCode="AU" term="%22Shahhosseini+S%22">Shahhosseini S</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran.<br /><searchLink fieldCode="AU" term="%22Tabatabai+SA%22">Tabatabai SA</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran. sa&#95;tabatabai@yahoo.com.<br /><searchLink fieldCode="AU" term="%22Rezaee+E%22">Rezaee E</searchLink>; Department of Pharmaceutical Chemistry, School of Pharmacy, Shahid Beheshti University of Medical Sciences, No.2660, Vali-e-Asr., Tehran, 1991953381, Iran. Elham&#95;rezaee63@yahoo.com. – Name: TitleSource Label: Source Group: Src Data: <searchLink fieldCode="JN" term="%228710425%22">Journal of computer-aided molecular design</searchLink> [J Comput Aided Mol Des] 2026 May 25; Vol. 40 (1). <i>Date of Electronic Publication: </i>2026 May 25. – 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="%22Springer%22">Springer </searchLink><i>Country of Publication: </i>Netherlands <i>NLM ID: </i>8710425 <i>Publication Model: </i>Electronic <i>Cited Medium: </i>Internet <i>ISSN: </i>1573-4951 (Electronic) <i>Linking ISSN: </i><searchLink fieldCode="IS" term="%220920654X%22">0920654X </searchLink><i>NLM ISO Abbreviation: </i>J Comput Aided Mol Des <i>Subsets: </i>MEDLINE |
| PLink | https://search.ebscohost.com/login.aspx?direct=true&site=eds-live&db=mdl&AN=42185552 |
| RecordInfo | BibRecord: BibEntity: Identifiers: – Type: doi Value: 10.1007/s10822-026-00835-0 Languages: – Code: eng Text: English Titles: – TitleFull: In silico discovery of novel small-molecule PD-L1 inhibitors through a multi-stage computational workflow integrating machine learning and molecular dynamics. Type: main BibRelationships: HasContributorRelationships: – PersonEntity: Name: NameFull: Garmabdari A – PersonEntity: Name: NameFull: Ayyoubzadeh SM – PersonEntity: Name: NameFull: Ashkezari FD – PersonEntity: Name: NameFull: Shahhosseini S – PersonEntity: Name: NameFull: Tabatabai SA – PersonEntity: Name: NameFull: Rezaee E IsPartOfRelationships: – BibEntity: Dates: – D: 25 M: 05 Text: 2026 May 25 Type: published Y: 2026 Identifiers: – Type: issn-electronic Value: 1573-4951 Numbering: – Type: volume Value: 40 – Type: issue Value: 1 Titles: – TitleFull: Journal of computer-aided molecular design Type: main |
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