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Journal of Computer-Aided Molecular Design|October 1, 1988
Computer-aided molecular modelling: research study or research tool?A DearingJournal of Computer-Aided Molecular Design|August 11, 2016
A computational docking study on the pH dependence of peptide binding to HLA-B27 sub-types differentially associated with ankylosing spondylitisOnur Serçinoğlu, Gülin Özcan, Zeynep Kutlu Kabaş, et al.Journal of Computer-Aided Molecular Design|October 20, 2019
Computational methods and tools for binding site recognition between proteins and small molecules: from classical geometrical approaches to modern machine learning strategiesGabriele Macari, Daniele Toti, Fabio PolticelliJournal of Computer-Aided Molecular Design|June 14, 2015
Data quality in drug discovery: the role of analytical performance in ligand binding assaysHermann Wätzig, Imke Oltmann-Norden, Franziska Steinicke, et al.Journal of Computer-Aided Molecular Design|June 18, 2015
Mechanistic insights into protonation state as a critical factor in hFPPS enzyme inhibitionDavid Fernández, Joaquin Ortega-Castro, Laura Mariño, et al.Journal of Computer-Aided Molecular Design|September 2, 2025
Multidimensional in silico evaluation of fluorine-18 radiopharmaceuticals: integrating pharmacokinetics, ADMET, and clustering for diagnostic stratificationValeriya Trusova, Uliana Malovytsia, Pylyp Kuznietsov, et al.Journal of Computer-Aided Molecular Design|May 13, 2021
Improving virtual screening results with MM/GBSA and MM/PBSA rescoringHarutyun SahakyanJournal of Computer-Aided Molecular Design|June 6, 2020
Simplified activity cliff network representations with high interpretability and immediate access to SAR informationHuabin Hu, Jürgen BajorathJournal of Computer-Aided Molecular Design|June 4, 2020
Computational exploration and experimental validation to identify a dual inhibitor of cholinesterase and amyloid-beta for the treatment of Alzheimer's diseaseManish Kumar Tripathi, Piyoosh Sharma, Avanish Tripathi, et al.Journal of Computer-Aided Molecular Design|July 30, 1999
Structural organization of G-protein-coupled receptorsA L Lomize, I D Pogozheva, H I MosbergPageof 264