Advanced search
Publication Cover
SAR and QSAR in Environmental Research Volume 32, 2021 - Issue 3
Submit an article Journal homepage
434
Views
10
CrossRef citations to date
0
Altmetric
Research Article

Cross-validation strategies in QSPR modelling of chemical reactions

A. Rakhimbekovaa A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, RussiaORCID Iconhttps://orcid.org/0000-0002-6820-6385View further author information
ORCID Icon,
T.N. Akhmetshina A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia;b Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, Strasbourg, FranceORCID Iconhttps://orcid.org/0000-0002-2549-6431View further author information
ORCID Icon,
G.I. Minibaevaa A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, RussiaORCID Iconhttps://orcid.org/0000-0001-7964-4842View further author information
ORCID Icon,
R.I. Nugmanova A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, RussiaORCID Iconhttps://orcid.org/0000-0002-8541-9681View further author information
ORCID Icon,
T.R. Gimadievc Institute for Chemical Reaction Design and Discovery, Hokkaido University, Sapporo, JapanORCID Iconhttps://orcid.org/0000-0001-5012-0308View further author information
ORCID Icon,
T.I. Madzhidova A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, RussiaCorrespondence[email protected]
ORCID Iconhttps://orcid.org/0000-0002-3834-6985View further author information
ORCID Icon,
I.I. Baskina A.M. Butlerov Institute of Chemistry, Kazan Federal University, Kazan, Russia;d Department of Materials Science and Engineering, Technion – Israel Institute of Technology, Haifa, IsraelORCID Iconhttps://orcid.org/0000-0003-0874-1148View further author information
ORCID Icon &
A. Varnekb Laboratory of Chemoinformatics, UMR 7140 CNRS, University of Strasbourg, Strasbourg, France;c Institute for Chemical Reaction Design and Discovery, Hokkaido University, Sapporo, JapanORCID Iconhttps://orcid.org/0000-0003-1886-925XView further author information
ORCID Icon show all
Pages 207-219 | Received 18 Sep 2020, Accepted 26 Jan 2021, Published online: 19 Feb 2021

Citations (10)

Keep up to date with the latest research on this topic with citation updates for this article.

Subscribe to citation updates

Read on this site (2)

K. Héberger. (2023) Selection of optimal validation methods for quantitative structure–activity relationships and applicability domain. SAR and QSAR in Environmental Research 34:5, pages 415-434.
Read now
J. Devillers, V. Sartor & H. Devillers. (2022) Predicting mosquito repellents for clothing application from molecular fingerprint-based artificial neural network SAR models. SAR and QSAR in Environmental Research 33:9, pages 729-751.
Read now

Articles from other publishers (8)

Julian Götz, Moritz K. JacklChalupat Jindakun, Alexander N. MarzialeJérôme AndréDaniel J. Gosling, Clayton Springer, Marco PalmieriMarcel Reck, Alexandre LuneauCara E. Brocklehurst & Jeffrey W. Bode. (2023) High-throughput synthesis provides data for predicting molecular properties and reaction success. Science Advances 9:43.
Crossref
Andrey A. Toropov, Alla P. Toropova, Alessandra Roncaglioni, Emilio Benfenati, Danuta Leszczynska & Jerzy Leszczynski. (2023) The System of Self-Consistent Models: The Case of Henry’s Law Constants. Molecules 28:20, pages 7231.
Crossref
Dmitry Zankov, Timur Madzhidov, Igor Baskin & Alexandre Varnek. (2023) Conjugated quantitative structure‐property relationship models: Prediction of kinetic characteristics linked by the Arrhenius equation. Molecular Informatics 42:10.
Crossref
Esther Heid, Charles J. McGill, Florence H. Vermeire & William H. Green. (2023) Characterizing Uncertainty in Machine Learning for Chemistry. Journal of Chemical Information and Modeling 63:13, pages 4012-4029.
Crossref
Shu-Wen Li, Li-Cheng Xu, Cheng Zhang, Shuo-Qing Zhang & Xin Hong. (2023) Reaction performance prediction with an extrapolative and interpretable graph model based on chemical knowledge. Nature Communications 14:1.
Crossref
Zhengkai Tu, Thijs Stuyver & Connor W. Coley. (2023) Predictive chemistry: machine learning for reaction deployment, reaction development, and reaction discovery. Chemical Science 14:2, pages 226-244.
Crossref
Ahmad NAZİB ALİAS & Zubainun MOHAMED ZABİDİ. (2022) QSAR Studies on Nitrobenzene Derivatives using Hyperpolarizability and Conductor like Screening model as Molecular Descriptors. Journal of the Turkish Chemical Society Section A: Chemistry 9:3, pages 953-968.
Crossref
Sonal Priya, Garima Tripathi, Dev Bukhsh Singh, Priyanka Jain & Abhijeet Kumar. (2022) Machine learning approaches and their applications in drug discovery and design. Chemical Biology & Drug Design 100:1, pages 136-153.
Crossref

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.