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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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Bibliographic Details
Title: In silico discovery of novel small-molecule PD-L1 inhibitors through a multi-stage computational workflow integrating machine learning and molecular dynamics.
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
Description
ISSN:1573-4951
DOI:10.1007/s10822-026-00835-0