Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.

Autor: Lin A; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg4, Blaise Pascal str., 67081, Strasbourg, France., Dyubankova N; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Madzhidov TI; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Nugmanov RI; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Verhoeven J; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Gimadiev TR; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10 Sapporo, Kita-ku, 001-0021, Sapporo, Japan., Afonina VA; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Ibragimova Z; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Rakhimbekova A; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Sidorov P; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10 Sapporo, Kita-ku, 001-0021, Sapporo, Japan., Gedich A; Arcadia Inc., 28 k2, Bolshoy Sampsonievskiy pr., St. Petersburg, 194044, Russia., Suleymanov R; Arcadia Inc., 28 k2, Bolshoy Sampsonievskiy pr., St. Petersburg, 194044, Russia., Mukhametgaleev R; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Wegner J; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Ceulemans H; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Varnek A; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg4, Blaise Pascal str., 67081, Strasbourg, France.; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10 Sapporo, Kita-ku, 001-0021, Sapporo, Japan.

Publikováno v: Molecular informatics [Mol Inform] 2022 Apr; Vol. 41 (4), pp. e2100138. Date of Electronic Publication: 2021 Nov 02.

Cross-validation strategies in QSPR modelling of chemical reactions.

Autor: Rakhimbekova A; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia., Akhmetshin TN; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, Strasbourg, France., Minibaeva GI; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia., Nugmanov RI; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia., Gimadiev TR; Institute for Chemical Reaction Design and Discovery, Hokkaido University, Sapporo, Japan., Madzhidov TI; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia., Baskin II; A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia.; Department of Materials Science and Engineering, Technion - Israel Institute of Technology, Haifa, Israel., Varnek A; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, Strasbourg, France.; Institute for Chemical Reaction Design and Discovery, Hokkaido University, Sapporo, Japan.

Publikováno v: SAR and QSAR in environmental research [SAR QSAR Environ Res] 2021 Mar; Vol. 32 (3), pp. 207-219. Date of Electronic Publication: 2021 Feb 19.

Conjugated Quantitative Structure-Property Relationship Models: Application to Simultaneous Prediction of Tautomeric Equilibrium Constants and Acidity of Molecules.

Autor: Zankov DV; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia., Madzhidov TI; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia., Rakhimbekova A; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia., Gimadiev TR; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia., Nugmanov RI; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia., Kazymova MA; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia., Baskin II; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry , Kazan Federal University , Kremlyovskaya str. 18 , 420008 Kazan , Russia.; Faculty of Physics , Moscow State University , Vorob'evy gory 1 , 119234 Moscow , Russia., Varnek A; Laboratory of Chemoinformatics, UMR 7140 CNRS , University of Strasbourg , 1, rue Blaise Pascal , 67000 Strasbourg , France.; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD) , Hokkaido University , Kita 21 Nishi 10, Kita-ku , 001-0021 Sapporo , Japan.

Publikováno v: Journal of chemical information and modeling [J Chem Inf Model] 2019 Nov 25; Vol. 59 (11), pp. 4569-4576. Date of Electronic Publication: 2019 Nov 12.

Assessment of tautomer distribution using the condensed reaction graph approach.

Autor: Gimadiev TR; University of Strasbourg, 1 rue Blaise Pascal, 67000, Strasbourg, France.; Kazan Federal University, 18 Kremlyovskaya Str., Kazan, Russian Federation, 420008., Madzhidov TI; Kazan Federal University, 18 Kremlyovskaya Str., Kazan, Russian Federation, 420008., Nugmanov RI; Kazan Federal University, 18 Kremlyovskaya Str., Kazan, Russian Federation, 420008., Baskin II; Kazan Federal University, 18 Kremlyovskaya Str., Kazan, Russian Federation, 420008.; Department of Physics, Moscow State University, Moscow, Russian Federation, 119991., Antipin IS; Kazan Federal University, 18 Kremlyovskaya Str., Kazan, Russian Federation, 420008., Varnek A; University of Strasbourg, 1 rue Blaise Pascal, 67000, Strasbourg, France. varnek@unistra.fr.

Publikováno v: Journal of computer-aided molecular design [J Comput Aided Mol Des] 2018 Mar; Vol. 32 (3), pp. 401-414. Date of Electronic Publication: 2018 Jan 29.