Visualization and Analysis of Complex Reaction Data: The Case of Tautomeric Equilibria.

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第一作者： Marta,Glavatskikh

第一单位： Laboratoire de Chémoinformatique, UMR 7140 CNRS, Université de Strasbourg, 1, rue Blaise Pascal, 67000, Strasbourg, France.;Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institut of Chemistry, Kazan Federal University, Kremlevskaya str. 18, Kazan, Russia.

作者： Marta,Glavatskikh ^[1] ; Timur,Madzhidov ^[2] ; Igor I,Baskin ^[3] ; Dragos,Horvath ^[4] ; Ramil,Nugmanov ^[2] ; Timur,Gimadiev ^[1] ; Gilles,Marcou ^[4] ; Alexandre,Varnek ^[4]

作者单位： Laboratoire de Chémoinformatique, UMR 7140 CNRS, Université de Strasbourg, 1, rue Blaise Pascal, 67000, Strasbourg, France.;Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institut of Chemistry, Kazan Federal University, Kremlevskaya str. 18, Kazan, Russia. ^[1] Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institut of Chemistry, Kazan Federal University, Kremlevskaya str. 18, Kazan, Russia. ^[2] Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institut of Chemistry, Kazan Federal University, Kremlevskaya str. 18, Kazan, Russia.;Faculty of Physics, Lomonosov Moscow State University, Leninskie Gory 1/2, 119991, Moscow, Russia. ^[3] Laboratoire de Chémoinformatique, UMR 7140 CNRS, Université de Strasbourg, 1, rue Blaise Pascal, 67000, Strasbourg, France. ^[4]

关键词 Generative Topographic Mapping QSPR Support Vector machine data visualization tautomeric equilibria

主题词算法(Algorithms);异构现象(Isomerism);分子动力学模拟(Molecular Dynamics Simulation);有机化学品(Organic Chemicals);溶剂(Solvents)

DOI 10.1002/minf.201800056

PMID 30039933

发布时间 2019-03-15

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