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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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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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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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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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PaDEL‐descriptor: An open source software to calculate molecular descriptors and fingerprints
Journal of Computational Chemistry, 2010AbstractIntroductionPaDEL‐Descriptor is a software for calculating molecular descriptors and fingerprints. The software currently calculates 797 descriptors (663 1D, 2D descriptors, and 134 3D descriptors) and 10 types of fingerprints. These descriptors and fingerprints are calculated mainly using The Chemistry Development Kit.
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On of molecular similarity based on a single molecular descriptor
Chemical Physics Letters, 2014Abstract We consider the characterization of molecular similarity through a single molecular descriptor, instead of the customary use of sets of structural invariants to characterize individual molecules. Moreover, we require that the ‘similarity’ descriptor be conceptually and computationally simple so that it is suitable for screening huge ...
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