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Assay and Drug Development Technologies|April 3, 2018
Utility of Resazurin, Horseradish Peroxidase, and NMR Assays to Identify Redox-Related False-Positive Behavior in High-Throughput ScreensMatthew Tarnowski, Amélie Barozet, Carina Johansson, et al.Journal of Chemical Information and Modeling|July 6, 2022
De Novo Molecule Design Using Molecular Generative Models Constrained by Ligand-Protein InteractionsJie Zhang, Hongming ChenJournal of Chemical Information and Modeling|November 14, 2023
Tree-Invent: A Novel Multipurpose Molecular Generative Model Constrained with a Topological TreeMingyuan Xu, Hongming ChenMolecules (Basel, Switzerland)|February 15, 2022
Prediction of Compound Synthesis Accessibility Based on Reaction Knowledge GraphBaiqing Li, Hongming ChenJournal of Cheminformatics|February 21, 2024
Reinvent 4: Modern AI-driven generative molecule designHannes H Loeffler, Jiazhen He, Alessandro Tibo, et al.Molecular Informatics|June 22, 2022
Using Active Learning to Develop Machine Learning Models for Reaction Yield PredictionSimon Viet Johansson, Hampus Gummesson Svensson, Esben Bjerrum, et al.Chemical Science|September 10, 2025
From concept to chemistry: integrating protection group strategy and reaction feasibility into non-natural amino acid synthesis planningGökçe Geylan, Mikhail Kabeshov, Samuel Genheden, et al.Journal of Chemical Information and Modeling|March 4, 2021
Comparison of Chemical Structure and Cell Morphology Information for Multitask Bioactivity PredictionsMaria-Anna Trapotsi, Lewis H Mervin, Avid M Afzal, et al.Chemistry & Biology|May 26, 2004
Characterization of a conserved structural determinant controlling protein kinase sensitivity to selective inhibitorsStephanie Blencke, Birgit Zech, Ola Engkvist, et al.Journal of Cheminformatics|December 9, 2024
Human-in-the-loop active learning for goal-oriented molecule generationYasmine Nahal, Janosch Menke, Julien Martinelli, et al.Pageof 27