Path Pendeccentric Connectivity Indices: Detour Matrix Based Molecular Descriptors for QSAR/QSPR Studies, Part 1

Author:

Khatri Naveen1,Jangra Harish2,Madan A. K.1

Affiliation:

1. Faculty of Pharmaceutical Sciences, Pt. B. D. Sharma University of Health Sciences, Rohtak, India

2. Department of Pharmacoinformatics, National Institute of Pharmaceutical Education and Research, Mohali, India

Abstract

In the present study, highly sensitive detour matrix based molecular descriptors (MDs) termed as path pendeccentric connectivity indices 1-4 as well as their topochemical variants have been conceptualized. Proposed MDs are unique because they simultaneously take into consideration the cyclicity, path pendenticity, path eccentricity and augmented adjacency of each vertex in a hydrogen depleted molecular structure. An in-house computer program was also developed to calculate values of proposed MDs. Proposed MDs were evaluated for degeneracy, discriminating power, sensitivity towards relative position of substituent(s) in cyclic structures, branching and correlation with existing MDs. Highly encouraging results offer proposed MDs a vast potential for similarity/dissimilarity studies, characterization of structures, combinatorial library design, lead identification/optimization, pharmacokinetic relationship studies and QSAR/QSPR/QSTR studies. Proposed MDs will also take due care of shape factor, relative position (s) and presence of hetero atoms in chemical structures.

Publisher

IGI Global

Subject

Geriatrics and Gerontology

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