Chemoinformatics for corrosion science: Data-driven modeling of corrosion inhibition by organic molecules.

Autor: Baskin I; Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa, 3200003, Israel., Ein-Eli Y; Department of Materials Science and Engineering, Technion-Israel Institute of Technology, Haifa, 3200003, Israel.; Grand Technion Energy Program (GTEP), Technion-Israel Institute of Technology, Haifa, 3200003, Israel.

Publikováno v: Molecular informatics [Mol Inform] 2024 Nov; Vol. 43 (11), pp. e202400082. Date of Electronic Publication: 2024 Oct 15.

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Multiple Conformer Descriptors for QSAR Modeling.

Autor: Nikonenko A; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University and University Hospital in Olomouc, Hnevotinska 5, 77900, Olomouc, Czech Republic., Zankov D; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008, Kazan, Russia., Baskin I; Department of Materials Science and Engineering, Technion-Israel Institute of Technology, 3200003, Haifa, Israel., Madzhidov T; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kremlevskaya Str. 18, 420008, Kazan, Russia., Polishchuk P; Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University and University Hospital in Olomouc, Hnevotinska 5, 77900, Olomouc, Czech Republic.

Publikováno v: Molecular informatics [Mol Inform] 2021 Nov; Vol. 40 (11), pp. e2060030. Date of Electronic Publication: 2021 Aug 03.

Inverse QSAR: Reversing Descriptor-Driven Prediction Pipeline Using Attention-Based Conditional Variational Autoencoder.

Autor: Bort W; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France., Mazitov D; Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008 Kazan, Russia., Horvath D; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France., Bonachera F; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France., Lin A; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France., Marcou G; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France., Baskin I; Department of Material Science and Engineering, Technion─Israel Institute of Technology, 3200003 Haifa, Israel., Madzhidov T; Laboratory of Chemoinformatics and Molecular Modeling, A. M. Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008 Kazan, Russia., Varnek A; Laboratory of Chemoinformatics, UMR 7140 University of Strasbourg/CNRS, 4 rue Blaise Pascal, 67000 Strasbourg, France.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2022 Nov 28; Vol. 62 (22), pp. 5471-5484. Date of Electronic Publication: 2022 Nov 04.

Pseudofragmental descriptors based on combinations of atomic properties for prediction of physical properties of polymers in quantitative structure—property relationship studies.

Autor: Zhokhova, N.¹, Baskin, I.¹, Zefirov, A.¹, Palyulin, V.¹, Zefirov, N.¹

Publikováno v: Doklady Chemistry. Feb2010, Vol. 430 Issue 2, p39-42. 4p. 1 Chart.