Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

Comprehensive Analysis of Applicability Domains of QSPR Models for Chemical Reactions

Nowadays, the problem of the model’s applicability domain (AD) definition is an active research topic in chemoinformatics. Although many various AD definitions for the models predicting properties of molecules (Quantitative Structure-Activity/Property Relationship (QSAR/QSPR) models) were described...

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Bibliographic Details
Main Authors: Assima Rakhimbekova, Timur I. Madzhidov, Ramil I. Nugmanov, Timur R. Gimadiev, Igor I. Baskin, Alexandre Varnek
Format: Article
Language:English
Published: MDPI AG 2020-08-01
Series:International Journal of Molecular Sciences
Subjects:
applicability domain
Quantitative Reaction–Property Relationship
QSAR/QSPR
chemical reactions
chemoinformatics
machine learning
Online Access:https://www.mdpi.com/1422-0067/21/15/5542

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https://www.mdpi.com/1422-0067/21/15/5542

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