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Journal of Molecular Graphics & Modelling|March 21, 2026
XGNN: A chemometric dual-tower model for predicting aqueous solubilityBin Pan, Shuangcai Li, Xiaoyu Hou, et al.Journal of Molecular Graphics & Modelling|April 12, 2026
A machine learning framework for predicting peptide inhibitors of insect voltage-gated sodium channelsJailan da Silva Sousa, Lucas Sousa Palmeira, Fabrício Santos Barbosa, et al.Journal of Molecular Graphics & Modelling|April 9, 2026
In silico screening and molecular dynamics simulations of Epicatechin as an inhibitor of EBV LMP1Dayang-Sharyati D A SalamJournal of Molecular Graphics & Modelling|May 1, 2026
Electronic, thermoelectric and optical properties of halide double perovskites: A DFT study using GGA, TB-mBJ, and HSE06Sohail Ahmad, Muhammad Sanaullah Shah, Asad Ullah, et al.Journal of Molecular Graphics & Modelling|April 20, 2026
Polyphenols as novel NPC1L1 inhibitors: A computational study of natural cholesterol uptake blockersShashank Rao Padubidri, Shakiba Shah, Nasri Thaha, et al.Journal of Molecular Graphics & Modelling|April 10, 2026
Catalytic performance of La@Mg12O12 as a single atom catalyst toward nitrogen reduction reaction for ammonia generationNaveen Kosar, Tariq Mahmood, Abdulaziz A Al-SaadiJournal of Molecular Graphics & Modelling|April 3, 2026
Structure-based drug design of sanguinarine derivatives targeting Babesia microti lactate dehydrogenase through computational approachesMd Ahad Ali, Taha Alqahtani, Emad Rashad Sindi, et al.Journal of Molecular Graphics & Modelling|April 4, 2026
Identification of novel quinoxaline linked oxadiazole derivatives as α-glucosidase inhibitors through homology modelling based in silico screening and in vitro evaluationOjasvi Gupta, Tathagata Pradhan, Gita ChawlaJournal of Molecular Graphics & Modelling|May 2, 2026
Discovery of novel MDM2 inhibitors from a Penicillium metabolome library: An integrated phylogenetic, machine learning, and molecular simulation approachPrince Danan Biniyam, Naomi Kayeri, Jesse Ayim Buabeng, et al.Journal of Molecular Graphics & Modelling|April 20, 2026
NeuroBACE-ML: A reliability-aware screening framework for high-throughput prioritization of potent BACE1 inhibitorsKunal Bhattacharya, Nongmaithem Randhoni Chanu, Dibyajyoti Das, et al.Pageof 400