Literature DB >> 27485985

A Short Review of Chemical Reaction Database Systems, Computer-Aided Synthesis Design, Reaction Prediction and Synthetic Feasibility.

Wendy A Warr1.   

Abstract

This article is the text for a pedagogical lecture to be given at the Strasbourg Summer School in Chemoinformatics in June 2104. It covers a very wide range of reaction topics including structure and reaction representation, reaction centers, atom-to-atom mapping, reaction retrieval systems, computer-aided synthesis design, retrosynthesis, reaction prediction and synthetic feasibility. In the time available the coverage of each topic can only be cursory; the main usefulness of this article to the research community is the extensive bibliography.
© 2014 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Keywords:  Atom-to-atom mapping; Computer-aided synthesis design; Reaction prediction; Reaction retrieval systems; Synthetic feasibility

Year:  2014        PMID: 27485985     DOI: 10.1002/minf.201400052

Source DB:  PubMed          Journal:  Mol Inform        ISSN: 1868-1743            Impact factor:   3.353


  16 in total

1.  "Found in Translation": predicting outcomes of complex organic chemistry reactions using neural sequence-to-sequence models.

Authors:  Philippe Schwaller; Théophile Gaudin; Dávid Lányi; Costas Bekas; Teodoro Laino
Journal:  Chem Sci       Date:  2018-06-22       Impact factor: 9.825

2.  Quantum Chemical Calculations to Trace Back Reaction Paths for the Prediction of Reactants.

Authors:  Yosuke Sumiya; Yu Harabuchi; Yuuya Nagata; Satoshi Maeda
Journal:  JACS Au       Date:  2022-04-22

3.  Molecular structures enumeration and virtual screening in the chemical space with RetroPath2.0.

Authors:  Mathilde Koch; Thomas Duigou; Pablo Carbonell; Jean-Loup Faulon
Journal:  J Cheminform       Date:  2017-12-19       Impact factor: 5.514

4.  A possible extension to the RInChI as a means of providing machine readable process data.

Authors:  Philipp-Maximilian Jacob; Tian Lan; Jonathan M Goodman; Alexei A Lapkin
Journal:  J Cheminform       Date:  2017-04-11       Impact factor: 5.514

5.  Computer-Assisted Retrosynthesis Based on Molecular Similarity.

Authors:  Connor W Coley; Luke Rogers; William H Green; Klavs F Jensen
Journal:  ACS Cent Sci       Date:  2017-11-16       Impact factor: 14.553

6.  Automated reaction database and reaction network analysis: extraction of reaction templates using cheminformatics.

Authors:  Pieter P Plehiers; Guy B Marin; Christian V Stevens; Kevin M Van Geem
Journal:  J Cheminform       Date:  2018-03-09       Impact factor: 5.514

Review 7.  Applications of Deep-Learning in Exploiting Large-Scale and Heterogeneous Compound Data in Industrial Pharmaceutical Research.

Authors:  Laurianne David; Josep Arús-Pous; Johan Karlsson; Ola Engkvist; Esben Jannik Bjerrum; Thierry Kogej; Jan M Kriegl; Bernd Beck; Hongming Chen
Journal:  Front Pharmacol       Date:  2019-11-05       Impact factor: 5.810

Review 8.  Towards operando computational modeling in heterogeneous catalysis.

Authors:  Lukáš Grajciar; Christopher J Heard; Anton A Bondarenko; Mikhail V Polynski; Jittima Meeprasert; Evgeny A Pidko; Petr Nachtigall
Journal:  Chem Soc Rev       Date:  2018-11-12       Impact factor: 54.564

9.  Controlling an organic synthesis robot with machine learning to search for new reactivity.

Authors:  Jarosław M Granda; Liva Donina; Vincenza Dragone; De-Liang Long; Leroy Cronin
Journal:  Nature       Date:  2018-07-18       Impact factor: 49.962

10.  Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems.

Authors:  John A Keith; Valentin Vassilev-Galindo; Bingqing Cheng; Stefan Chmiela; Michael Gastegger; Klaus-Robert Müller; Alexandre Tkatchenko
Journal:  Chem Rev       Date:  2021-07-07       Impact factor: 60.622

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