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Atom-to-atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies.
Lin, Arkadii; Dyubankova, Natalia; Madzhidov, Timur I; Nugmanov, Ramil I; Verhoeven, Jonas; Gimadiev, Timur R; Afonina, Valentina A; Ibragimova, Zarina; Rakhimbekova, Assima; Sidorov, Pavel; Gedich, Andrei; Suleymanov, Rail; Mukhametgaleev, Ravil; Wegner, Joerg; Ceulemans, Hugo; Varnek, Alexandre.
Afiliação
  • 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.
Mol Inform ; 41(4): e2100138, 2022 04.
Article em En | MEDLINE | ID: mdl-34726834
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fenômenos Bioquímicos / Benchmarking Idioma: En Revista: Mol Inform Ano de publicação: 2022 Tipo de documento: Article País de afiliação: França
Texto completo
Imprimir
XML
PubMed Links
Buscar no Google

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Fenômenos Bioquímicos / Benchmarking Idioma: En Revista: Mol Inform Ano de publicação: 2022 Tipo de documento: Article País de afiliação: França