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Journal of Computer-Aided Molecular Design|January 13, 2026
Identification of antidiabetic leads using in-silico screening, molecular dynamics simulation, and biological evaluation using cell viability, anti-adipogenesis, glucose uptake, and peroxisome proliferator activated receptor-γ in-vitro assayVirendra Nath, K Prem Ananth, Titpawan Nakpheng, et al.Journal of Computer-Aided Molecular Design|January 12, 2026
AI-driven peptide discovery for endometrial cancer: deep generative modeling and molecular simulation in the big data eraIsrar Fatima, Abdur Rehman, Zhibo Wang, et al.Journal of Computer-Aided Molecular Design|January 28, 2026
Computational prioritization of multi-target inhibitors: explainable QSAR and docking-based discovery of dual AChE/BACE1 chemotypesİsa Bozkır, Merve Seda İbişoğlu, İlknur Kayıkçıoğlu Bozkır, et al.Journal of Computer-Aided Molecular Design|January 31, 2026
The discovery of monoamine oxidase inhibitors: virtual screening and in vitro inhibition potenciesMaryké Shaw, Anél Petzer, Chantalle Crous, et al.Journal of Computer-Aided Molecular Design|December 12, 2025
Molecular dynamics insights into the interactions of biocompatible synthetic polymer composites with carbon-based nanoparticle derivatives: a comparative study of PLGA and PCL interactions with GO/rGORumeysa Hilal Çelik, Selma Şimşek, Esra Gel, et al.Journal of Computer-Aided Molecular Design|November 25, 2025
Calibrating the gap: a user-friendly aqueous [Formula: see text] prediction protocol for organic acids, alcohols, and aminesAmílcar Duque-Prata, Carlos Serpa, Pedro J S B CaridadeJournal of Computer-Aided Molecular Design|December 2, 2025
Novel insight into CFTR gene's single nucleotide variants classification via in-silico analysis of a conserved siteHassan Rafique, Anum Safdar, Muhammad Usman Ghani, et al.Journal of Computer-Aided Molecular Design|December 7, 2023
Open-ComBind: harnessing unlabeled data for improved binding pose predictionAndrew T McNutt, David Ryan KoesJournal of Computer-Aided Molecular Design|December 16, 2023
Molecular dynamics study on micelle-small molecule interactions: developing a strategy for an extensive comparisonAleksei Kabedev, Christel A S Bergström, Per LarssonJournal of Computer-Aided Molecular Design|February 7, 2024
Deciphering the molecular choreography of Janus kinase 2 inhibition via Gaussian accelerated molecular dynamics simulations: a dynamic odysseyMd Fulbabu Sk, Sunanda Samanta, Sayan Poddar, et al.Pageof 265