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.

Reaction Data Curation I: Chemical Structures and Transformations Standardization.

Autor: Gimadiev TR; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10, Kita-ku, 001-0021, Sapporo, Japan., Lin A; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, 4, Blaise Pascal str., 67081, Strasbourg, France., Afonina VA; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Batyrshin D; 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., Akhmetshin T; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, 4, Blaise Pascal str., 67081, Strasbourg, France.; 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, Kita-ku, 001-0021, Sapporo, Japan., Duybankova N; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Verhoeven J; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Wegner J; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Ceulemans H; Janssen Pharmaceutica, 30, Turnhoutseweg str., 2340, Beerse, Belgium., Gedich A; Arcadia Inc., Bol'shoy Sampsoniyevskiy Prospekt, 28 κopпyc 2, 194044, St Petersburg, Russia., Madzhidov TI; Laboratory of Chemoinformatics and Molecular Modeling, Butlerov Institute of Chemistry, Kazan Federal University, 18, Kremlyovskaya str., 420008, Kazan, Russia., Varnek A; Institute for Chemical Reaction Design and Discovery (WPI-ICReDD), Hokkaido University, Kita 21 Nishi 10, Kita-ku, 001-0021, Sapporo, Japan.; Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, 4, Blaise Pascal str., 67081, Strasbourg, France.

Publikováno v: Molecular informatics [Mol Inform] 2021 Dec; Vol. 40 (12), pp. e2100119. Date of Electronic Publication: 2021 Aug 24.