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Journal of Computer-Aided Molecular Design|November 4, 2025
Cytotoxic and gene expression effects of deltamethrin and acetamiprid on MDA-MB-231 breast cancer cells: a molecular and functional studySevinç Akçay, Serap Yalçın Azarkan, Selin Özkan-Kotiloğlu, et al.Journal of Computer-Aided Molecular Design|November 4, 2025
Conformational landscape of β-cyclodextrin: a computational resource for host-guest modeling in supramolecular systemsEwa Napiórkowska, Łukasz SzeleszczukJournal of Computer-Aided Molecular Design|July 16, 2025
Integrated machine learning and deep learning-based virtual screening framework identifies novel natural GSK-3β inhibitors for Alzheimer's diseaseYa Zhou, Ben-Rong Mu, Xing-Yi Chen, et al.Journal of Computer-Aided Molecular Design|June 24, 2025
Phenolic-based allosteric inhibition of PTP1B: unlocking new therapeutic potential for metabolic disordersEmadeldin M Kamel, Ahmed A Allam, Hassan A Rudayni, et al.Journal of Computer-Aided Molecular Design|July 5, 2025
Unveiling a novel ellagic acid derivative as a potent lipoxygenase (LOX) inhibitor: integration of computational modeling and experimental validationWali Ullah, Ghias Uddin, Abdur Rauf, et al.Journal of Computer-Aided Molecular Design|July 5, 2025
3CLpro of SARS-CoV-2 as a new target for bufadienolides: in silico and in vitro studyMuzaffar Kayumov, Jamoliddin Razzokov, Mukhriddin Makhkamov, et al.Journal of Computer-Aided Molecular Design|October 11, 2025
Investigation of the role of microtubule on the activity of the mitotic kinesin EG5 using multiscale modelling: unravelling molecular mechanismsSoundarya Priya Alexandar, Venkatasubramanian UlaganathanJournal of Computer-Aided Molecular Design|August 6, 2025
Anticancer potential of 2,2'-bipyridine hydroxamic acid derivatives in head and neck cancer therapyManasa Gangadhar Shetty, Bipasa Dey, Padmini Pai, et al.Journal of Computer-Aided Molecular Design|August 6, 2025
Exploring Oxazolidinone scaffolds for future antibiotics: synthesis and computational insights with DFT, docking, ADME and MD simulationSanjay Soni, Khushbu Patil, Sharad Gavale, et al.Journal of Computer-Aided Molecular Design|April 26, 2025
OPTUNA optimization for predicting chemical respiratory toxicity using ML modelsEman Shehab, Hamada Nayel, Mohamed TahaPageof 265