TAM: a program for the calculation of topological indices in QSPR and QSAR studies

Vedrina, Mijo; Marković, Stribor; Medić-Šarič, Marica; Trinajstić, Nenad

doi:10.1016/s0097-8485(97)00043-0

Cited by 14 publications

(8 citation statements)

References 23 publications

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“…Because proposed TIs have discriminating power C100 for structure containing only five vertices, these improved indices may be treated as fourth-generation topological descriptors (Dureja et al, 2008). One measure of how ''poor'' is a TI consist in its degeneracy, i.e., if two or more nonisomorphic graphs may lead to same value of TI, the TI is said to be degenerate (Todeschini and Consonni, 2000;Balaban, 1983;Ivanciuc et al, 1997). It is the measure of ability of an index to differentiate between the relative positions of atom in a molecule.…”

Section: Resultsmentioning

confidence: 99%

Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

Dutt

Мадан

2009

Med Chem Res

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Recently reported, new-generation superaugmented eccentric connectivity indices SA n c ð Þ have been significantly improved for the purpose of QSAR/ QSPR modeling. Four new superaugmented eccentric connectivity indices (denoted by: SA n c 4 ; SA n c 5 ; SA n c 6 ; and SA n c 7 ) along with their topochemical versions (denoted by: SAc n c 4 ; SAc n c 5 ; SAc n c 6 ; and SAc n c 7 ) have been conceptualized in the present study. The values of these indices for all the possible structure of three, four, and five vertices were computed using an in-house computer program. Proposed topological indices revealed absence of intercorrelation with Wiener's index (W), Balaban's index (D), Randic's molecularconnectivity index (v), and eccentric connectivity index (n c ). The superaugmented eccentric connectivity index-7 SA n c 7 À Á exhibited exceptionally high discriminating power of the order of [300,000 for all possible structures containing only five vertices. High sensitivity toward branching, exceptionally high discriminating power amalgamated with negligible degeneracy offer proposed indices a vast potential for use in the characterization of structures, similarity/dissimilarity studies, lead identification, lead optimization, combinatorial library design, and quantitative structure-activity/structure-property relationships to facilitate drug design.

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Section: Resultsmentioning

confidence: 99%

Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

Dutt

Мадан

2009

Med Chem Res

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“…(32)-(34) the fiber packing fraction is obtained as: (36) To determine the elastic properties of twisted yarns it is sufficient to consider one yarn in a length of one turn, regardless of the number of yarn bundles. (32)-(34) the fiber packing fraction is obtained as: (36) To determine the elastic properties of twisted yarns it is sufficient to consider one yarn in a length of one turn, regardless of the number of yarn bundles.…”

Section: Fuzziness In Textile Compositesmentioning

confidence: 99%

“…[36,37] that have been used successfully in the pharmaceutical industry in QSPR and QSAR studies. [36,37] that have been used successfully in the pharmaceutical industry in QSPR and QSAR studies.…”

Section: Azo Dye Databasementioning

confidence: 99%

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Soft Computing in Textile Sciences

Sztandera

Pastore

2003

Studies in Fuzziness and Soft Computing

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viiThe intended audience of this book includes professionals, researchers and developers of software/hardware tools for the design of soft computing-based systems exploiting issues in textile sciences, and the entire computational intelligence community. It is expected that the reader is a graduate of textile engineering, computer engineering, or computer science study program with a modest mathematical background. Our book forms also a good basis for Ph.D. level seminars on soft computing in textile sciences. References

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“…Quantitative structure activity relationship study [Q(SAR)] provides one such sort of modelling framework for a systematic search of biologically active compounds amongst the vast possibilities (Vedrina et al, 1997). Importance of developing predictive models in lieu of expensive and labor-intensive experimental testing, for safety and effectiveness in drug development has been also highlighted by FDA and this could lead to a reduction in the cost of drug discovery process by 50% (McGee, 2005;USFDA, 2004).…”

Section: Introductionmentioning

confidence: 99%

Improved superaugmented eccentric connectivity indices

Dutt

Singh²,

Мадан

2011

Med Chem Res

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Topochemical versions of all the four superaugmented eccentric connectivity indices (denoted by: SAc n 4 c , SAc n 5 c , SAc n 6 c , and SAc n 7 c ) were utilized for the development of models for prediction of hiCE and hCE1 inhibitory activities. The values of these topochemical indices were computed for each of the 65 analogs constituting the data set using an in-house computer program. Resulting data was analyzed and suitable models were developed after identification of the active ranges by maximization of moving average with regard to active derivatives. Subsequently, two biological activities were assigned to each analog using proposed models, which were then compared with the reported hiCE and hCE1 inhibitory activities. Statistical significance of topological indices/models was investigated through sensitivity, specificity, and Matthews correlation coefficient (MCC). The overall accuracy of prediction varied from a minimum of 81% for a model based upon SAc n 4 c to a maximum of 92% in case of a model based upon SAc n 5 c with regard to hiCE inhibitory activity and from a minimum of 85% for a model based upon SAc n 4 c to a maximum of 94% in case of a model based upon SAc n 7 c with regard to hCE1 inhibitory activity. An excellent relationship between new generation superaugmented eccentric connectivity topochemical indices ( SAc n 4 c , SAc n 5 c , SAc n 6 c , and SAc n 7 c ) and hiCE and hCE1 inhibitory activities can be attributed to the sensitivity of the proposed topological indices toward nature, number, and relative position of heteroatom. High predictability amalgamated with high potency of the active ranges offer proposed models a vast potential for providing lead structures for development of potent and selective hiCE and hCE1 inhibitors.

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TAM: a program for the calculation of topological indices in QSPR and QSAR studies

Cited by 14 publications

References 23 publications

Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

Soft Computing in Textile Sciences

Improved superaugmented eccentric connectivity indices

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