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How Far Are Molecular Connectivity Descriptors from IS Molecular Pseudoconnectivity Descriptors?
Journal of Chemical Information and Computer Sciences, 2001A comparison of the characteristics of the molecular connectivity and intrinsic-state pseudoconnectivity indices in modeling different activities and properties of different classes of compounds is performed. Two different activities of chlorofluorocarbons, an activity of 2-Br-2-phenetylamines, an activity of benzimidazoles, and the boiling points of ...
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On the DZKP molecular descriptors
Laboratory Robotics and Automation, 2000In this article, we give some information about the computation and the selectivity of DZ descriptors for a set of chemical structures. The relations between the descriptors, autocorrelation components, and Wiener's index are given. © 2000 John Wiley & Sons, Inc.
D. Zakarya, M. Nohair, H. Nyassi
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Graph Valence Shells as Molecular Descriptors
Journal of Chemical Information and Computer Sciences, 2001We have introduced a new simple structural descriptor for molecules that is based on the count of the valence shells for vertices in molecular graphs. The construction of the new descriptor is illustrated on 2,3-dimethylhexane and is reported for the 18 octane isomers.
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Development of 3-dimensional molecular descriptors
Computers & Chemistry, 1990Abstract Structural invariants used currently as molecular descriptors in structure-property (SPR) and structure-activity relationship (SAR) studies are based on molecular graphs rather than on a structure as a 3-dimensional (3-D) object. Here we outline an approach which extends graph-theoretical methodology to structures embedded in 3-D space ...
Milan Randic +2 more
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Generalized molecular descriptors
Journal of Mathematical Chemistry, 1991We review algebraic characterizations of molecular structures and in particular consider different matrices associated with a molecule as a source of novel graph invariants for use in structure-property and structure-activity studies. Such matrices can be classified as structure-explicit, structure-cryptic, and structure-implicit corresponding to a ...
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Molecular Design and QSARs/QSPRs with Molecular Descriptors Family
Current Computer Aided-Drug Design, 2013The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and ...
Sorana D, Bolboacă +2 more
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Quantum Molecular Similarity. 3. QTMS Descriptors
Journal of Chemical Information and Computer Sciences, 2001Building on the ideas of a previous paper [part 1, J. Phys. Chem. A 1999, 103, 2883] we present a new molecular similarity method based on the topology of the electron density. This method is directly applicable to QSARs and is called quantum topological molecular similarity (QTMS). It has been tested for five sets of carboxylic systems including para-
S. E. O'Brien, Paul L. A. Popelier
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3D Molecular Descriptors Important for Clinical Success
Journal of Chemical Information and Modeling, 2013The pharmacokinetic and safety profiles of clinical drug candidates are greatly influenced by their requisite physicochemical properties. In particular, it has been shown that 2D molecular descriptors such as fraction of Sp3 carbon atoms (Fsp3) and number of stereo centers correlate with clinical success.
David Kombo +7 more
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Impact of Molecular Descriptors on Computational Models
2018Molecular descriptors encode a wide variety of molecular information and have become the support of many contemporary chemoinformatic and bioinformatic applications. They grasp specific molecular features (e.g., geometry, shape, pharmacophores, or atomic properties) and directly affect computational models, in terms of outcome, performance, and ...
Grisoni, F, Consonni, V, Todeschini, R
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Chemoinformatics and Molecular Descriptors
Chemo-informatics, merging chemistry and informatics, explores chemical space for drug discovery and materials science. Central to this field are molecular descriptors, encoding compounds' structural and physicochemical properties computationally. Chemo-informatics uses tools to analyse chemical data, integrating computer science, statistics, and ...Chandrashekar Karunakaran +2 more
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