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Journal of Computer-Aided Molecular Design|October 24, 2025
3d electron cloud descriptors for enhanced QSAR modeling of anti-colorectal cancer compoundsJianmin Li, Rongling Gu, Shijie Du, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Elucidating zerumbone's low-efficacy agonism at the μ-opioid receptor via molecular dynamics simulation and Markov state modelingWan Mardhiyana Wan Ayub, Nurul Amirah Marjohan, Mohamed Haneif Khalid, et al.Journal of Computer-Aided Molecular Design|October 25, 2025
Pyrimidin-4-bromobenzenesulfonamide/-4-nitrobenzenesulfonamide hybrids as potential BRAFV600E inhibitors: experimental, computational and biological evaluationsAnkit Kumar Singh, Adarsh Kumar, Harshwardhan Singh, et al.Journal of Computer-Aided Molecular Design|October 24, 2025
Investigating the ameliorative effect of Kalanchoe pinnata on neuroinflammation-associated Alzheimer's disease using network pharmacology, molecular docking, and in vitro studiesPratima Khandayataray, Meesala Krishna MurthyJournal of Computer-Aided Molecular Design|October 24, 2025
Toxigraphnet: a graph neural network framework for precise toxicity prediction of drug moleculesMayank Chotaliya, Smita S AgrawalJournal of Computer-Aided Molecular Design|October 4, 2025
Computational and experimental studies to discover a promising lead compound, chemically related to natural acetylene acetogenins from Porcelia macrocarpa, against amastigotes of Leishmania (L.) infantumJoão Pedro P Encide, Ivanildo A de Brito, Maiara Amaral, et al.Journal of Computer-Aided Molecular Design|September 13, 2025
Enhancing molecular representation via fusion of multimodal transformers with integrated periodic local and global featuresJia Ao, Xiangsheng Huang, Wei Dai, et al.Journal of Computer-Aided Molecular Design|August 19, 2025
Structure-based drug design of small molecule AKT1 inhibitors to treat gliomaXiuzhi Jia, Qinglian Han, Xiaoqun Ma, et al.Journal of Computer-Aided Molecular Design|August 12, 2025
Advanced investigation of the adsorption process of geosmin molecules on polar bear and camel olfactory receptors: statistical physics treatment, in-depth DFT-modeling, and docking analysisIsmahene Ben Khemis, Bouzid Gassoumi, Fatma Aouaini, et al.Journal of Computer-Aided Molecular Design|August 13, 2025
Combined experimental and computational investigation of vildagliptin: spectroscopy, electronic structure, MD and Docking to EGFR, VEGFR2, and HER2 anticancer targetsTadeusz W InglotPageof 265