Literature DB >> 10955515

Topological indices: their nature and mutual relatedness

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Abstract

We calculated 202 molecular descriptors (topological indices, TIs) for two chemical databases (a set of 139 hydrocarbons and another set of 1037 diverse chemicals). Variable cluster analysis of these TIs grouped these structures into 14 clusters for the first set and 18 clusters for the second set. Correspondences between the same TIs in the two sets reveal how and why the various classes of TIs are mutually related and provide insight into what aspects of chemical structure they are expressing.

Entities:  

Year:  2000        PMID： 10955515     DOI： 10.1021/ci990114y

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


  17 in total

1.  Usefulness of graphical invariants in quantitative structure-activity correlations of tuberculostatic drugs of the isonicotinic acid hydrazide type.

Authors:  Manish C Bagchi; Bhim C Maiti; Denise Mills; Subhash C Basak
Journal:  J Mol Model       Date:  2003-12-23       Impact factor: 1.810

Review 2.  Neural networks as robust tools in drug lead discovery and development.

Authors:  David A Winkler
Journal:  Mol Biotechnol       Date:  2004-06       Impact factor: 2.695

3.  QSAR and classification models of a novel series of COX-2 selective inhibitors: 1,5-diarylimidazoles based on support vector machines.

Authors:  H X Liu; R S Zhang; X J Yao; M C Liu; Z D Hu; B T Fan
Journal:  J Comput Aided Mol Des       Date:  2004-06       Impact factor: 3.686

4.  An automated PLS search for biologically relevant QSAR descriptors.

Authors:  Marius Olah; Cristian Bologa; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2004 Jul-Sep       Impact factor: 3.686

5.  Descriptor collision and confusion: toward the design of descriptors to mask chemical structures.

Authors:  Cristian Bologa; Tharun Kumar Allu; Marius Olah; Michael A Kappler; Tudor I Oprea
Journal:  J Comput Aided Mol Des       Date:  2005-12-02       Impact factor: 3.686

6.  Can topological indices transmit information on properties but not on structures?

Authors:  Alexandru T Balaban
Journal:  J Comput Aided Mol Des       Date:  2005-11-23       Impact factor: 3.686

7.  Topochemical models for the prediction of voltage-gated sodium channel binding activity of hydantoins and related non-hydantoins.

Authors:  Meenal Gupta; Anil Kumar Madan
Journal:  J Mol Model       Date:  2006-09-07       Impact factor: 1.810

8.  Two new atom centered fragment descriptors and scoring function enhance classification of antibacterial activity.

Authors:  Durga Datta Kandel; Chandan Raychaudhury; Debnath Pal
Journal:  J Mol Model       Date:  2014-03-25       Impact factor: 1.810

9.  Quantitative structure-activity relationship (QSAR) studies of quinolone antibacterials against M. fortuitum and M. smegmatis using theoretical molecular descriptors.

Authors:  Manish C Bagchi; Denise Mills; Subhash C Basak
Journal:  J Mol Model       Date:  2006-08-24       Impact factor: 1.810

10.  Novel topological descriptors for analyzing biological networks.

Authors:  Matthias M Dehmer; Nicola N Barbarini; Kurt K Varmuza; Armin A Graber
Journal:  BMC Struct Biol       Date:  2010-06-17
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