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Journal of Computer-Aided Molecular Design|February 4, 2026
Pistagremic acid from Pistacia integerrima as a natural multi-target candidate tackling crucial enzymes involved in Alzheimer's diseaseMuhammad Asim, Marryum, Saima Naz, et al.Journal of Computer-Aided Molecular Design|February 4, 2026
Mechanistic insights into the noncovalent inhibition of SARS-CoV-2 PLpro: a multiscale computational studyFlávio Vinícius da Silva Ribeiro, Renan Patrick da Penha Valente, Hendrik G Kruger, et al.Journal of Computer-Aided Molecular Design|August 6, 2025
Design, synthesis, characterization, in silico, in vitro and in vivo antidiabetic studies of novel benzothiophene derivativesOlajide B Omoyeni, Kolade O Faloye, Rajesh B Patil, et al.Journal of Computer-Aided Molecular Design|June 5, 2025
Solvation and formal charge corrections to the Piecewise-Linear PotentialDaniel K Gehlhaar, Daniel J MermelsteinJournal of Computer-Aided Molecular Design|April 24, 2025
Structure-based discovery of novel non-covalent small molecule inhibitors of USP30Padmanabhan Anbazhagan, Jothi Anantharajan, Justina Fulwood, et al.Journal of Computer-Aided Molecular Design|April 25, 2025
Anticancer potential of novel benzothiazolyl piperidine-3-carboxamide derivatives as CDKs and VEGFR2 multi-target kinase inhibitorsObaid Afzal, Ali Altharawi, Safar M Alqahtani, et al.Journal of Computer-Aided Molecular Design|June 3, 2023
Elucidating the potential effects of point mutations on FGFR3 inhibitor resistance via combined molecular dynamics simulation and community network analysisBo Liu, Juntao Ding, Yugang Liu, et al.Journal of Computer-Aided Molecular Design|March 13, 2026
Design of novel PI3Kα and PI3Kγ inhibitors for cancer treatment using pharmacophore, protein-ligand contacts, and machine learning methodsPriyanka Andola, Mukesh DobleJournal of Computer-Aided Molecular Design|March 18, 2026
Evaluation of novel topiramate-phenolic acid conjugates as potent pancreatic α-amylase inhibitors: in vitro and in silico insightsIpsa Padhy, Tripti Sharma, Anshuman Chandra, et al.Journal of Computer-Aided Molecular Design|March 10, 2026
Molecular mechanism of aspartame recognition by the human sweet taste receptor T1R2-T1R3 revealed by homology modeling and molecular dynamics simulationsMingqiong Tong, Shengqi Duan, Lanlan Wang, et al.Pageof 265