A Novel Method of Validation of the QSPRs Based on Molecular Similarity

Hrubaru, Madalina; Tarko, Laszlo

Madalina Hrubaru, Laszlo Tarko

A Novel Method of Validation of the QSPRs Based on Molecular Similarity

Abstract:

For practical drug design purposes, the proposed method should be applied only if the analyzed database includes a prediction set (a group of a new molecules, not yet synthesized, with unknown values of the dependent property). The characteristics of the proposed method are: a) elimination of some molecules from the initial calibration and prediction sets, according to the result of a specific molecular similarity procedure b) the validation set is identified based on the results of similarity calculations and includes the molecules of the new calibration set most similar to the molecules of the new prediction set c) inclusion of the validation set in the new calibration set, used for model building d) it uses an original mathematical formula as validation function e) the most suitable equation for the description of the molecules in the new calibration set is different from the validated equation; these two equations are identified within the group of the best 1000 QSPRs f) the validated equation is considered the most suitable equation for the description of the molecules in the new prediction set. In five QSPR studies the validated equation made better prediction for molecules in the new prediction set than the most suitable equation for the description of molecules in the new calibration set. In the sixth study the proposed method produced, for the same prediction set, a better result than an external validation method.

Keywords:
drug design; molecular similarity; QSPR / QSAR; validation

Issue: 2019, Volume 70, Issue 3

Pages: 887-901

Publication date: 2019/4/15

https://doi.org/10.37358/RC.19.3.7026

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This article is published under the Creative Commons Attribution 4.0 International License

Citation Styles

Cite this article as:
HRUBARU, M., TARKO, L., A Novel Method of Validation of the QSPRs Based on Molecular Similarity, Rev. Chim., 70(3), 2019, 887-901.

Vancouver
Hrubaru M, Tarko L. A Novel Method of Validation of the QSPRs Based on Molecular Similarity. Rev. Chim.[internet]. 2019 Mar;70(3):887-901. Available from: https://doi.org/10.37358/RC.19.3.7026

APA 6th edition
Hrubaru, M., Tarko, L. (2019). A Novel Method of Validation of the QSPRs Based on Molecular Similarity. Revista de Chimie, 70(3), 887-901. https://doi.org/10.37358/RC.19.3.7026

Harvard
Hrubaru, M., Tarko, L. (2019). 'A Novel Method of Validation of the QSPRs Based on Molecular Similarity', Revista de Chimie, 70(3), pp. 887-901. https://doi.org/10.37358/RC.19.3.7026

IEEE
M. Hrubaru, L. Tarko, "A Novel Method of Validation of the QSPRs Based on Molecular Similarity". Revista de Chimie, vol. 70, no. 3, pp. 887-901, 2019. [online]. https://doi.org/10.37358/RC.19.3.7026

Text
Madalina Hrubaru, Laszlo Tarko,
A Novel Method of Validation of the QSPRs Based on Molecular Similarity,
Revista de Chimie,
Volume 70, Issue 3,
2019,
Pages 887-901,
ISSN 2668-8212,
https://doi.org/10.37358/RC.19.3.7026.
(https://revistadechimie.ro/Articles.asp?ID=7026)
Keywords: drug design; molecular similarity; QSPR / QSAR; validation

RIS
TY - JOUR
T1 - A Novel Method of Validation of the QSPRs Based on Molecular Similarity
A1 - Hrubaru, Madalina
A2 - Tarko, Laszlo
JF - Revista de Chimie
JO - Rev. Chim.
PB - Revista de Chimie SRL
SN - 2668-8212
Y1 - 2019
VL - 70
IS - 3
SP - 887
EP - 901
UR - https://doi.org/10.37358/RC.19.3.7026
KW - drug design
KW - molecular similarity
KW - QSPR / QSAR
KW - validation
ER -

BibTex
@article{RevCh2019P887,
author = {Hrubaru Madalina and Tarko Laszlo},
title = {A Novel Method of Validation of the QSPRs Based on Molecular Similarity},
journal = {Revista de Chimie},
volume = {70},
number = {3},
pages = {887-901},
year = {2019},
issn = {2668-8212},
doi = {https://doi.org/10.37358/RC.19.3.7026},
url = {https://revistadechimie.ro/Articles.asp?ID=7026}
}

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