Literature DB >> 11410046

Interpretation of quantitative structure-property and -activity relationships.

A R Katritzky1, R Petrukhin, D Tatham, S Basak, E Benfenati, M Karelson, U Maran.   

Abstract

The potential utility of data reduction methods (e.g. principal component analysis) for the analysis of matrices assembled from the related properties of large sets of compounds is discussed by reference to results obtained from solvent polarity scales, ongoing work on solubilities and sweetness properties, and proposed general treatments of toxicities and gas chromatographic retention indices.

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Year:  2001        PMID： 11410046     DOI： 10.1021/ci000134w

Source DB:  PubMed          Journal:  J Chem Inf Comput Sci        ISSN： 0095-2338


  12 in total

1.  Analogue-based approaches in anti-cancer compound modelling: the relevance of QSAR models.

Authors:  Mohammed Hussaini Bohari; Hemant Kumar Srivastava; Garikapati Narahari Sastry
Journal:  Org Med Chem Lett       Date:  2011-07-18

2.  Semi-empirical topological index: a tool for QSPR/QSAR studies.

Authors:  Berenice da Silva Junkes; Anna Celia Silva Arruda; Rosendo Augusto Yunes; Ledilege Cucco Porto; Vilma Edite Fonseca Heinzen
Journal:  J Mol Model       Date:  2005-02-19       Impact factor: 1.810

3.  On an aspect of calculated molecular descriptors in QSAR studies of quinolone antibacterials.

Authors:  Payel Ghosh; Megha Thanadath; Manish C Bagchi
Journal:  Mol Divers       Date:  2006-08-02       Impact factor: 2.943

4.  On the interpretation and interpretability of quantitative structure-activity relationship models.

Authors:  Rajarshi Guha
Journal:  J Comput Aided Mol Des       Date:  2008-09-11       Impact factor: 3.686

5.  QSPR modeling of thermal stability of nitroaromatic compounds: DFT vs. AM1 calculated descriptors.

Authors:  Guillaume Fayet; Patricia Rotureau; Laurent Joubert; Carlo Adamo
Journal:  J Mol Model       Date:  2010-01-05       Impact factor: 1.810

6.  A Quantitative Structure-Property Relationship (QSPR) Study of aliphatic alcohols by the method of dividing the molecular structure into substructure.

Authors:  Fengping Liu; Chenzhong Cao; Bin Cheng
Journal:  Int J Mol Sci       Date:  2011-04-07       Impact factor: 5.923

7.  Estimating the octanol/water partition coefficient for aliphatic organic compounds using semi-empirical electrotopological index.

Authors:  Erica Silva Souza; Laize Zaramello; Carlos Alberto Kuhnen; Berenice da Silva Junkes; Rosendo Augusto Yunes; Vilma Edite Fonseca Heinzen
Journal:  Int J Mol Sci       Date:  2011-10-24       Impact factor: 5.923

8.  Quantitative structure-activation barrier relationship modeling for Diels-Alder ligations utilizing quantum chemical structural descriptors.

Authors:  Sisir Nandi; Alessandro Monesi; Viktor Drgan; Franci Merzel; Marjana Novič
Journal:  Chem Cent J       Date:  2013-10-30       Impact factor: 4.215

9.  Predicting volume of distribution with decision tree-based regression methods using predicted tissue:plasma partition coefficients.

Authors:  Alex A Freitas; Kriti Limbu; Taravat Ghafourian
Journal:  J Cheminform       Date:  2015-02-26       Impact factor: 5.514

10.  In-silico combinatorial design and pharmacophore modeling of potent antimalarial 4-anilinoquinolines utilizing QSAR and computed descriptors.

Authors:  Neha Parihar; Sisir Nandi
Journal:  Springerplus       Date:  2015-12-29
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