Eccentric distance sum: A novel graph invariant for predicting biological and physical properties

Gupta, Sunil; Singh, Manjit; Мадан, А. К.

doi:10.1016/s0022-247x(02)00373-6

Cited by 115 publications

(51 citation statements)

References 12 publications

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“…The fourteen year (2000-13) study examined the total number of 1247 papers in the manifestation of journal articles and reviews along with articles in press. The study indicates that the highest numbers of papers (219) were published in the year 2013 and lowest (30) in 2001. A steep rise in the research publications of MDU was observed during the last four years.…”

Section: Discussionmentioning

confidence: 95%

Bibliometric Analysis of Research Publications of Maharshi Dayanand University (Rohtak) during 2000-2013

Siwach¹,

Kumar²

2015

DJLIT

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The study investigates the research contributions of Maharshi Dayanand University, Rohtak in terms of its publication output during 2000-2013 as reflected through Scopus database. The study analyses the year-wise research productivity, its citations impact, national and international collaborations, top collaborating institutions, subject-wise distribution of papers, journals used for communication, most preferred journals for publication, most prolific authors, number of citations received, and top cited papers of the University during the period under study.

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Section: Discussionmentioning

confidence: 95%

Bibliometric Analysis of Research Publications of Maharshi Dayanand University (Rohtak) during 2000-2013

Siwach¹,

Kumar²

2015

DJLIT

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“…Resulting data was analyzed and a suitable model was developed after identification of the active range by maximization of the moving average with respect to the active compounds (Ͻ35%ϭinactive, 35-65%ϭtransitional, Ն65%ϭactive). 40,41) Subsequently, each analogue involved in the data set was assigned a biological activity using this model which was then compared with the reported CDK2/cyclin A inhibitory activity. The activity of these compounds was reported in terms of IC 50 (nM).…”

Section: Model Developmentmentioning

confidence: 99%

Topochemical Models for Prediction of Anti-tumor Activity of 3-Aminopyrazoles

Bajaj

Самби

Мадан³

2005

CHEMICAL & PHARMACEUTICAL BULLETIN

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Graph theory has been used for modeling chemical structures, that is, chemical compounds, intermediates, changes and mechanisms.1) Over the past decades graph-based molecular structure descriptors have developed into a quite active field. In these applications a molecular structure is identified to a graph, with vertices representing non-H atoms and edges representing chemical bonds.2) During the last decade the interest in the problem of computer-aided design of organic structures with prescribed properties has significantly increased.3) Today, the information feeding the drug design effort is increasingly quantitative, based upon recent developments in molecular structure description, combinatorial mathematics, statistics, and computer simulations. 4) In chemistry, a graph represents the topology of a molecule in the sense that it depicts the pattern of connectedness of atoms in the molecule, being, at the same time, independent of such metric aspects of molecular structure as equilibrium distance between nuclei, bond angles, etc. 5) Topological indices or graph invariants are the single numbers for characterization of molecular structures. 6) In recent years a large number of topological indices have been reported and utilized for chemical documentation, isomer discrimination, study of molecular complexity, chirality, similarity/dissimilarity, QSAR/ QSPR, drug design and database selection, lead optimization, rational combinatorial library design and for deriving multilinear regression models.7-10) Though a large number of topological indices have been reported in literature but only some of them have been successfully employed in SAR studies. Notable amongst these are Wiener's index, 11,12) Hosoya's index, 13,14) Randic's molecular connectivity index, c, 15) the higher-order connectivity indices, n c, for the paths of length n defined by Kier and Hall,16) Balaban's index, J, [17][18][19][20] Zagreb group parameters, M 1 and M 2 , 21) eccentric connectivity index, [22][23][24][25][26] eccentric adjacency index 27,28) and superpendentic index. 29) Topochemical indices are the topological indices derived from the chemical graphs and modified so as to take into consideration the presence and relative position of heteroatom. Topochemical indices that have been reported and used for SAR studies include atomic molecular connectivity index, 30) eccentric adjacency topochemical index, 31) Wiener's topochemical index 32,33) and superadjacency topochemical index. 34,35) The importance of cyclin-dependent kinases (CDKs) in cell cycle regulation, their interaction with oncogenes and tumor suppressors, and their frequent deregulation in human tumors, has encouraged an active search for agents capable of perturbing the function of CDKs.36) Therefore, inhibition of cyclin-dependent kinases is a theme of major interest in current anti-cancer agents' research. Different classes of chemical inhibitors of these enzymes have been identified during the past decade and the structural basis of inhibition has been elucidated by X-ra...

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“…The index ξ c (G) was successfully used for mathematical models of biological activities of diverse nature [9,11,12,22,25,26]. The investigation of its mathematical properties started only recently (for a survey on eccentric connectivity index see [17]).…”

Section: Wwwejgtaorgmentioning

confidence: 99%

“…Recently, a novel graph invariant for predicting biological and physical properties eccentricdistance sum was introduced by S.Gupta, M.Singh and A.K.Madan [12]. This topological index has vast potential application in structure activity/property relationships of molecules and it also displays high discriminating power with respect to both biological activities and physical properties; see [12].…”

Section: Wwwejgtaorgmentioning

confidence: 99%