The Use of the Index of Ideality of Correlation to Build Up Models for Bioconcentration Factor. Issue 7 (13th March 2020)

• Record Type: Journal Article
• Authors: Toropova, Alla P.; Duchowicz, Pablo R.; Saavedra, Laura M.; Castro, Eduardo A.; Toropov, Andrey A.
• Is Part Of: Molecular informatics. Volume 39:Issue 7(2020)
• Page Start: n/a
• Page End: n/a
• Publication Date: 2020-03-13
• Subjects: QSPR -- Bioconcentration Factor -- Monte Carlo method -- Index of ideality of correlation -- CORAL software -- Replacement Method -- molecular descriptors; Cheminformatics -- Periodicals; QSAR (Biochemistry) -- Periodicals; Structure-activity relationships (Biochemistry) -- Periodicals; Drugs -- Structure-activity relationships -- Periodicals; 615.19
• DOI: 10.1002/minf.201900070
• Languages: English
• ISSNs: 1868-1743

Abstract

Abstract: We establish a QSPR analysis for the bioconcentration factor of 851 heterogeneous structural compounds. Linear models are proposed via two different approaches: i. the optimal descriptor method implemented in CORAL, and ii. multivariable linear regressions on the best molecular descriptors found with the Replacement Method on 44, 216 structural descriptors. Such variables are derived with different freely available softwares, such as PaDEL, PyDescriptor, Mold 2, QuBiLs‐MAS and ISIDA/Fragmentor. The same validation set is employed in order to compare the predictive performance between the so‐obtained CORAL and RM based models. Finally, the comparison of several models for the bioconcentration factor confirms the ability of the so‐called index of ideality of correlation to be a criterion of predictive potential in Quantitative Structure‐Property Relationships. Abstract :