KFU. Card publication. Cross-validation strategies in QSPR modelling of chemical reactions

KAZAN
FEDERAL UNIVERSITY

- RUS
- 中文
- ES

CROSS-VALIDATION STRATEGIES IN QSPR MODELLING OF CHEMICAL REACTIONS

Form of presentation

Articles in international journals and collections

Year of publication

2021

Язык

русский

Authors, employees of KFU

Baskin Igor Iosifovich, author

Varnek Aleksandr , author

Gimadiev Timur Rustemovich, author

Madzhidov Timur Ismailovich, author

Minibaeva Guzel Ildarovna, author

Nugmanov Ramil Irekovich, author

Authors, postgraduates KFU

Akhmetshin Tagir Nailevich, postgraduate kfu

Rakhimbekova Asima , postgraduate kfu

Bibliographic description in the original language

Rakhimbekova, A. Cross-validation strategies in QSPR modelling of chemical reactions / A. Rakhimbekova, T.N. Akhmetshin, G.I. Minibaeva, R.I. Nugmanov, T.R. Gimadiev, T.I. Madzhidov, I.I. Baskin, A. Varnek // SAR and QSAR in Environmental Research -2021.-32(3)-pp.207-219. doi: 10.1080/1062936X.2021.1883107.

Annotation

SAR and QSAR in Environmental Research

Keywords

Validation, QSPR, chemical reactions, rate constant prediction, reaction rate, structure-reactivity modelling

The name of the journal

SAR and QSAR in Environmental Research

URL

https://www.tandfonline.com/doi/abs/10.1080/1062936X.2021.1883107

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=249813&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Baskin Igor Iosifovich	ru_RU
dc.contributor.author	Varnek Aleksandr	ru_RU
dc.contributor.author	Gimadiev Timur Rustemovich	ru_RU
dc.contributor.author	Madzhidov Timur Ismailovich	ru_RU
dc.contributor.author	Minibaeva Guzel Ildarovna	ru_RU
dc.contributor.author	Nugmanov Ramil Irekovich	ru_RU
dc.contributor.author	Akhmetshin Tagir Nailevich	ru_RU
dc.contributor.author	Rakhimbekova Asima	ru_RU
dc.date.accessioned	2021-01-01T00:00:00Z	ru_RU
dc.date.available	2021-01-01T00:00:00Z	ru_RU
dc.date.issued	2021	ru_RU
dc.identifier.citation	Rakhimbekova, A. Cross-validation strategies in QSPR modelling of chemical reactions / A. Rakhimbekova, T.N. Akhmetshin, G.I. Minibaeva, R.I. Nugmanov, T.R. Gimadiev, T.I. Madzhidov, I.I. Baskin, A. Varnek // SAR and QSAR in Environmental Research -2021.-32(3)-pp.207-219. doi: 10.1080/1062936X.2021.1883107.	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=249813&p_lang=2	ru_RU
dc.description.abstract	SAR and QSAR in Environmental Research	ru_RU
dc.description.abstract	In this article, we consider cross-validation of the quantitative structure-property relationship models for reactions and show that the conventional k-fold cross-validation (CV) procedure gives an ?optimistically? biased assessment of prediction performance. To address this issue, we suggest two strategies of model cross-validation, ?transformation-out? CV, and ?solvent-out? CV. Unlike the conventional k-fold cross-validation approach that does not consider the nature of objects, the proposed procedures provide an unbiased estimation of the predictive performance of the models for novel types of structural transformations in chemical reactions and reactions going under new conditions. Both the suggested strategies have been applied to predict the rate constants of bimolecular elimination and nucleophilic substitution reactions, and Diels-Alder cycloaddition. All suggested cross-validation methodologies and tutorial are implemented in the open-source software package CIMtools (https://	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	Validation	ru_RU
dc.subject	QSPR	ru_RU
dc.subject	chemical reactions	ru_RU
dc.subject	rate constant prediction	ru_RU
dc.subject	reaction rate	ru_RU
dc.subject	structure-reactivity modelling	ru_RU
dc.title	Cross-validation strategies in QSPR modelling of chemical reactions	ru_RU
dc.type	Articles in international journals and collections	ru_RU