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Molecular Diversity|September 23, 2026
Exploring the molecular mechanism of benzo[a]pyrene affecting prostate cancer based on network toxicology and external validationSiqi Zhu, Zhuang Li, Kehua Jiang, et al.Molecular Diversity|June 5, 2025
Synthesis optimization of A2AAR antagonists: shortening the route to accelerate discoveryWenjiang Liu, Jianyong Ye, Shuhao Liu, et al.Molecular Diversity|June 7, 2025
Unraveling the role of deuterium in cancer: mechanisms, detection techniques, and therapeutic potentialZhe Lei, Ning Su, Menglong Li, et al.Molecular Diversity|September 4, 2026
Free energy perturbation and machine learning-assisted identification of novel molecules for the Mycobacterium tuberculosis KasA protein: a fragment-based drug design approachMd Ataul Islam, Mohammad Ajmal Ali, Rupesh Chikhale, et al.Molecular Diversity|August 28, 2026
Identification of novel serotonin transporter (SERT) inhibitors via large-scale machine learning-based virtual screening and molecular dynamics simulationsRujia Zhao, Tianzhu Shen, Tongzhou HuangMolecular Diversity|August 28, 2026
Machine learning-driven drug repurposing and computational validation for Nipah virusShivangi Sharma, Pragya D Yadav, Sarah CherianMolecular Diversity|September 25, 2026
In silico directed evolution of humanized peptide transporters via computational epistatic rescueAlper Karagöl, Taner KaragölPageof 290