Literature DB >> 17691912

SMILES in QSPR/QSAR Modeling: results and perspectives.

Andrey A Toropov1, Emilio Benfenati.   

Abstract

The technique of constructing optimal descriptors calculated with the Simplified molecular input line entry system (SMILES) is described. SMILES based optimal descriptors and descriptors calculated with molecular graphs (hydrogen filled graphs and graph of atomic orbitals) are compared in modeling done by means of quantitative structure - property/activity relationships (QSPR/QSAR). QSPR/QSAR models for normal boiling points of organic compounds, mutagenicity of heteroaromatic amines, toxicity, and anti-HIV-1 potentials of TIBO and HEPT derivatives are described in details. Possible ways to improve the SMILES based concept of QSPR/QSAR analyses are discussed.

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Year:  2007        PMID： 17691912     DOI： 10.2174/157016307781483432

Source DB:  PubMed          Journal:  Curr Drug Discov Technol        ISSN： 1570-1638


  7 in total

1.  QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors.

Authors:  A A Toropov; A P Toropova; E Benfenati
Journal:  Mol Divers       Date:  2009-05-19       Impact factor: 2.943

2.  QSAR modelling of the toxicity to Tetrahymena pyriformis by balance of correlations.

Authors:  A A Toropov; A P Toropova; E Benfenati; A Manganaro
Journal:  Mol Divers       Date:  2009-08-14       Impact factor: 2.943

3.  New public QSAR model for carcinogenicity.

Authors:  Natalja Fjodorova; Marjan Vracko; Marjana Novic; Alessandra Roncaglioni; Emilio Benfenati
Journal:  Chem Cent J       Date:  2010-07-29       Impact factor: 4.215

4.  QSAR study and molecular design of open-chain enaminones as anticonvulsant agents.

Authors:  Juan C Garro Martinez; Pablo R Duchowicz; Mario R Estrada; Graciela N Zamarbide; Eduardo A Castro
Journal:  Int J Mol Sci       Date:  2011-12-14       Impact factor: 5.923

5.  Chiral Brønsted Acid-Catalyzed Enantioselective α-Amidoalkylation Reactions: A Joint Experimental and Predictive Study.

Authors:  Eider Aranzamendi; Sonia Arrasate; Nuria Sotomayor; Humberto González-Díaz; Esther Lete
Journal:  ChemistryOpen       Date:  2016-11-23       Impact factor: 2.911

6.  A Comprehensive Cheminformatics Analysis of Structural Features Affecting the Binding Activity of Fullerene Derivatives.

Authors:  Natalja Fjodorova; Marjana Novič; Katja Venko; Bakhtiyor Rasulev
Journal:  Nanomaterials (Basel)       Date:  2020-01-02       Impact factor: 5.076

7.  Amino substituted nitrogen heterocycle ureas as kinase insert domain containing receptor (KDR) inhibitors: Performance of structure-activity relationship approaches.

Authors:  Hayriye Yilmaz; Natalia Sizochenko; Bakhtiyor Rasulev; Andrey Toropov; Yahya Guzel; Viktor Kuz'min; Danuta Leszczynska; Jerzy Leszczynski
Journal:  J Food Drug Anal       Date:  2015-04-01       Impact factor: 6.157
  7 in total

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