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Journal of Computer-Aided Molecular Design|August 26, 2026
In silico discovery of RIOK3 inhibitors against pancreatic ductal adenocarcinoma using homology modelling, molecular docking, molecular dynamics simulations, ADMET prediction, and MTT assayKawthar Alhussieni, Rozana Othman, Tamilanban Thamaraikani, et al.Journal of Computer-Aided Molecular Design|August 21, 2026
Siteomix: a PyMOL plugin for the detection, alignment, and similarity analysis of protein‒ligand binding sitesKira M Velieva, Ekaterina V Skorb, Sergey ShityakovJournal of Computer-Aided Molecular Design|August 25, 2026
AI-driven drug design: a comprehensive reviewZuojun Dong, Bingchao Shou, Jianhua Chen, et al.Journal of Computer-Aided Molecular Design|August 26, 2026
Integrative chemical profiling combined with molecular docking, molecular dynamics simulations, ADMET, and DFT analysis reveal the anti-infective and antioxidant potential of Pulicaria incisa (Lam.) DC. essential oil supported by experimental validationMejdi Snoussi, Emira Noumi, Qusai Alsenani, et al.Journal of Computer-Aided Molecular Design|August 27, 2026
Structure-based discovery of diphenylpyrazines as disruptors of the Skp2-Cks1 protein-protein interaction: computational insights and biochemical validationEmadeldin M Kamel, Ahmed A Allam, Hassan A Rudayni, et al.Journal of Computer-Aided Molecular Design|August 29, 2026
A dual-view fusion framework using residual gated graph convolution and Mamba for metabolite-disease association prediction with explorations on salivary metabolitesPengli Lu, Lei Yang, Ping Xie, et al.Journal of Computer-Aided Molecular Design|May 15, 2001
COSMO-RS: a novel view to physiological solvation and partition questionsA Klamt, F Eckert, M HornigJournal of Computer-Aided Molecular Design|August 22, 2002
Flexible docking under pharmacophore type constraintsSally A Hindle, Matthias Rarey, Christian Buning, et al.Journal of Computer-Aided Molecular Design|October 29, 2002
A pharmacophore model for NK2 antagonist comprising compounds from several structurally diverse classesAnders Poulsen, Tommy Liljefors, Klaus Gundertofte, et al.Journal of Computer-Aided Molecular Design|October 5, 2002
Investigation of the metal binding site in methionine aminopeptidase by density functional theoryAnne Techau Jørgensen, Per-Ola Norrby, Tommy LiljeforsPageof 264