Atom‐to‐atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies-Reference-Cited by-同舟云学术

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

Published:2021-11-02 Issue: Volume: Page:2100138
ISSN:1868-1743
Container-title:Molecular Informatics
language:en
Short-container-title:Mol. Inf.

Author:

Lin Arkadii¹,Dyubankova Natalia²,Madzhidov Timur I.³^ORCID,Nugmanov Ramil I.³,Verhoeven Jonas²,Gimadiev Timur R.⁴,Afonina Valentina A.³,Ibragimova Zarina³,Rakhimbekova Assima³,Sidorov Pavel⁴,Gedich Andrei⁵,Suleymanov Rail⁵,Mukhametgaleev Ravil³,Wegner Joerg²,Ceulemans Hugo²,Varnek Alexandre¹⁴

Affiliation:

1. Laboratory of Chemoinformatics UMR 7140 CNRS University of Strasbourg4 Blaise Pascal str. 67081 Strasbourg France

2. Janssen Pharmaceutica 30, Turnhoutseweg str. 2340 Beerse Belgium

3. Laboratory of Chemoinformatics and Molecular Modeling Butlerov Institute of Chemistry Kazan Federal University 18, Kremlyovskaya str. 420008 Kazan Russia

4. Institute for Chemical Reaction Design and Discovery (WPI-ICReDD) Hokkaido University Kita 21 Nishi 10 Sapporo, Kita-ku 001-0021 Sapporo Japan

5. Arcadia Inc. 28 k2, Bolshoy Sampsonievskiy pr. St. Petersburg 194044 Russia

Funder

Kazan Federal University

Publisher

Wiley

Subject

Organic Chemistry,Computer Science Applications,Drug Discovery,Molecular Medicine,Structural Biology

Link

https://onlinelibrary.wiley.com/doi/pdf/10.1002/minf.202100138

Reference41 articles.

1. “AutoMapper ” can be found under https://docs.chemaxon.com/display/docs/automapper-user-s-guide.md 2020.

2. A. Savelev I. Puzanov V. Samoilov V. Karnaukhov 2019.

3. Reaction Decoder Tool (RDT): extracting features from chemical reactions

4. NextMove Software “NameRXN ” can be found under www.nextmovesoftware.com 2020.

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