Vikas Sharma

Bio: Vikas Sharma is an academic researcher. The author has contributed to research in topics: Topological index & Wiener index. The author has an hindex of 2, co-authored 2 publications receiving 428 citations.

Eccentric connectivity index : a novel highly discriminating topological descriptor for structure-property and structure-activity studies

Abstract: A novel, distance-cum-adjacency topological descriptor, termed as eccentric connectivity index, has been conceptualized, and its discriminating power has been investigated with regard to physical/biological properties of molecules. Correlation coefficients ranging from 95% to 99% were obtained using eccentric connectivity index in various datasets with regard to physical properties of diverse nature. These correlations were far superior to those correspondingly derived from the Wiener index. For structure−activity studies, a dataset, comprised of 94 substituted piperidinyl methyl ester and methylene methyl ester analogs as analgesic agents, was selected. Values of the eccentric connectivity index, the Wiener index, and Randic's molecular connectivity index were calculated, and active ranges were identified. Good correlations between topological descriptors and analgesic activity of these analogs were obtained. Eccentric connectivity index exhibited highest predictibility of the order of 86%. High discrimi...

Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure-Property and Structure-Activity Studies

Abstract: A novel, distance-cum-adjacency topological descriptor, termed as eccentric connectivity index, has been conceptualized, and its discriminating power has been investigated with regard to physical/biological properties of molecules. Correlation coefficients ranging from 95% to 99% were obtained using eccentric connectivity index in various datasets with regard to physical properties of diverse nature. These correlations were far superior to those correspondingly derived from the Wiener index. For structure−activity studies, a dataset, comprised of 94 substituted piperidinyl methyl ester and methylene methyl ester analogs as analgesic agents, was selected. Values of the eccentric connectivity index, the Wiener index, and Randic's molecular connectivity index were calculated, and active ranges were identified. Good correlations between topological descriptors and analgesic activity of these analogs were obtained. Eccentric connectivity index exhibited highest predictibility of the order of 86%. High discrimi...

Mordred: a molecular descriptor calculator

Abstract: Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure–property relationships.

Some new trends in chemical graph theory.

Abstract: Unidad de Investigación de Diseño de Farmacos y Conectividad Molecular, Departamento de Quı́mica Fisica, Facultad de Farmacı́a, Universitat de València, 46100 Burjassot, València, Spain, Instituto de Tecnologia Quimica, CSIC-Universidad Politecnica de Valencia, Av. de los Naranjos s/n, 46022 València, Spain, and Dipartimento di Chimica, Università della Calabria, via P. Bucci 14/C, 87036 Rende (CS), Italy

Eccentric Connectivity Index: A Novel Highly Discriminating Topological Descriptor for Structure-Property and Structure-Activity Studies

Abstract: A novel, distance-cum-adjacency topological descriptor, termed as eccentric connectivity index, has been conceptualized, and its discriminating power has been investigated with regard to physical/biological properties of molecules. Correlation coefficients ranging from 95% to 99% were obtained using eccentric connectivity index in various datasets with regard to physical properties of diverse nature. These correlations were far superior to those correspondingly derived from the Wiener index. For structure−activity studies, a dataset, comprised of 94 substituted piperidinyl methyl ester and methylene methyl ester analogs as analgesic agents, was selected. Values of the eccentric connectivity index, the Wiener index, and Randic's molecular connectivity index were calculated, and active ranges were identified. Good correlations between topological descriptors and analgesic activity of these analogs were obtained. Eccentric connectivity index exhibited highest predictibility of the order of 86%. High discrimi...