Literature DB >> 28196626

The index of ideality of correlation: A criterion of predictability of QSAR models for skin permeability?

Alla P Toropova1, Andrey A Toropov2.   

Abstract

New criterion of the predictive potential of quantitative structure-property/activity relationships (QSPRs/QSARs) is suggested. This criterion is calculated with utilization of the correlation coefficient between experimental and calculated values of endpoint for the calibration set, with taking into account the positive and negative dispersions between experimental and calculated values. The utilization of this criterion improves the predictive potential of QSAR models of dermal permeability coefficient, logKp (cm/h).
Copyright © 2017 Elsevier B.V. All rights reserved.

Keywords:  CORAL software; Human skin permeability; Index of ideality of correlation; Monte Carlo method; Predictive potential; QSAR

Mesh：

Year:  2017        PMID： 28196626     DOI： 10.1016/j.scitotenv.2017.01.198

Source DB:  PubMed          Journal:  Sci Total Environ        ISSN： 0048-9697            Impact factor:   7.963


  6 in total

1.  Use of the index of ideality of correlation to improve models of eco-toxicity.

Authors:  Alla P Toropova; Andrey A Toropov
Journal:  Environ Sci Pollut Res Int       Date:  2018-09-25       Impact factor: 4.223

2.  A regression-based QSAR-model to predict acute toxicity of aromatic chemicals in tadpoles of the Japanese brown frog (Rana japonica): Calibration, validation, and future developments to support risk assessment of chemicals in amphibians.

Authors:  Andrey A Toropov; Matteo R Di Nicola; Alla P Toropova; Alessandra Roncaglioni; Edoardo Carnesecchi; Nynke I Kramer; Antony J Williams; Manuel E Ortiz-Santaliestra; Emilio Benfenati; Jean-Lou C M Dorne
Journal:  Sci Total Environ       Date:  2022-03-25       Impact factor: 10.753

3.  Monte Carlo Method and GA-MLR-Based QSAR Modeling of NS5A Inhibitors against the Hepatitis C Virus.

Authors:  Wissal Liman; Mehdi Oubahmane; Ismail Hdoufane; Imane Bjij; Didier Villemin; Rachid Daoud; Driss Cherqaoui; Achraf El Allali
Journal:  Molecules       Date:  2022-04-23       Impact factor: 4.927

4.  The Monte Carlo approach to model and predict the melting point of imidazolium ionic liquids using hybrid optimal descriptors.

Authors:  Shahram Lotfi; Shahin Ahmadi; Parvin Kumar
Journal:  RSC Adv       Date:  2021-10-18       Impact factor: 4.036

5.  Development of Novel Therapeutics for Schizophrenia Treatment Based on a Selective Positive Allosteric Modulation of α1-Containing GABAARs-In Silico Approach.

Authors:  Vladimir Đorđević; Milan Petković; Jelena Živković; Goran M Nikolić; Aleksandar M Veselinović
Journal:  Curr Issues Mol Biol       Date:  2022-07-29       Impact factor: 2.976

Review 6.  QSPR/QSAR: State-of-Art, Weirdness, the Future.

Authors:  Andrey A Toropov; Alla P Toropova
Journal:  Molecules       Date:  2020-03-12       Impact factor: 4.411
  6 in total

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