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Molecular Informatics|April 11, 2019
Classification of Metal Binders by Naïve Bayes Classifier on the Base of Molecular Fragment Descriptors and Ensemble ModelingVitaly Solov'ev, Aslan Tsivadze, Gilles Marcou, et al.Journal of Chemical Information and Modeling|July 14, 2016
Chemical Space Mapping and Structure-Activity Analysis of the ChEMBL Antiviral Compound SetKyrylo Klimenko, Gilles Marcou, Dragos Horvath, et al.Molecular Informatics|March 18, 2025
CoLiNN: A Tool for Fast Chemical Space Visualization of Combinatorial Libraries Without EnumerationRegina Pikalyova, Tagir Akhmetshin, Dragos Horvath, et al.Molecular Informatics|July 28, 2016
ISIDA Property-Labelled Fragment DescriptorsFiorella Ruggiu, Gilles Marcou, Alexandre Varnek, et al.Computational and Structural Biotechnology Journal|September 12, 2014
Simple Ligand-Receptor Interaction Descriptor (SILIRID) for alignment-free binding site comparisonVladimir Chupakhin, Gilles Marcou, Helena Gaspar, et al.Journal of Medicinal Chemistry|July 14, 2025
What Works, What Doesn't, and Why? An Industrial Perspective on Absorption ModelingPierre Llompart, Claire Minoletti, Gilles Marcou, et al.Journal of Medicinal Chemistry|July 7, 2026
In Silico ADMET: From Current Practices to Novel ProfilersPierre Llompart, Claire Minoletti, Gilles Marcou, et al.Molecular Informatics|October 15, 2024
Chemoinformatics for corrosion science: Data-driven modeling of corrosion inhibition by organic moleculesIgor Baskin, Yair Ein-EliJournal of Computer-Aided Molecular Design|October 8, 2017
From bird's eye views to molecular communities: two-layered visualization of structure-activity relationships in large compound data setsShilva Kayastha, Ryo Kunimoto, Dragos Horvath, et al.Molecular Informatics|August 9, 2024
Chemography-guided analysis of a reaction path network for ethylene hydrogenation with a model Wilkinson's catalystPhilippe Gantzer, Ruben Staub, Yu Harabuchi, et al.Pageof 16