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Journal of Computer-Aided Molecular Design|May 2, 2023
Study of SQ109 analogs binding to mycobacterium MmpL3 transporter using MD simulations and alchemical relative binding free energy calculationsMarianna Stampolaki, Ioannis Stylianakis, Helen I Zgurskaya, et al.Journal of Computer-Aided Molecular Design|January 7, 2014
Structural evaluation of an alternative Protein A biomimetic ligand for antibody purificationTelma Barroso, Ricardo J F Branco, Ana Aguiar-Ricardo, et al.Journal of Computer-Aided Molecular Design|July 2, 2014
Fitting and handling dose response dataGareth JonesJournal of Computer-Aided Molecular Design|July 2, 2014
Ensemble pharmacophore meets ensemble docking: a novel screening strategy for the identification of RIPK1 inhibitorsS M Fayaz, G K RajanikantJournal of Computer-Aided Molecular Design|July 11, 2020
Phenylalkylamines in calcium channels: computational analysis of experimental structuresDenis B Tikhonov, Lianyun Lin, Daniel S C Yang, et al.Journal of Computer-Aided Molecular Design|June 25, 2008
Considerations and recent advances in QSAR models for cytochrome P450-mediated drug metabolism predictionHaiyan Li, Jin Sun, Xiaowen Fan, et al.Journal of Computer-Aided Molecular Design|June 3, 2006
Active site acidic residues and structural analysis of modelled human aromatase: a potential drug target for breast cancerJ Narashima Murthy, M Nagaraju, G Madhavi Sastry, et al.Journal of Computer-Aided Molecular Design|October 23, 2008
VSDMIP: virtual screening data management on an integrated platformRubén Gil-Redondo, Jorge Estrada, Antonio Morreale, et al.Journal of Computer-Aided Molecular Design|September 18, 2007
Toward Mycobacterium tuberculosis DXR inhibitor design: homology modeling and molecular dynamics simulationsNidhi Singh, Mitchell A Avery, Christopher R McCurdyJournal of Computer-Aided Molecular Design|March 25, 2009
DFT-based QSAR and QSPR models of several cis-platinum complexes: solvent effectPubalee Sarmah, Ramesh C DekaPageof 265