Results 191 to 200 of about 45,213 (243)
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A Novel Subshape Molecular Descriptor
Journal of Chemical Information and Computer Sciences, 2003Molecules with similar shapes and features often have similar biological activity. Several computational approaches search chemical databases for new leads or templates based on overall molecular shape similarity. However, active molecules often present critical subshapes that are required for binding, which may be missed by comparing overall shape ...
Santosh, Putta +3 more
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2009
In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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In the last decades, several scientific researches have been focused on studying how to encompass and convert – by a theoretical pathway – the information encoded in the molecular structure into one or more numbers used to establish quantitative relationships between structures and properties, biological activities, or other experimental properties ...
CONSONNI, VIVIANA, TODESCHINI, ROBERTO
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Distance-Related Molecular Descriptors [PDF]
Internet electronic journal of molecular design, 2008 A brief review of various molecular descriptors based on graph– theoretical distances is presented with a special emphasis on those distance– descriptors in whose development István Lukovits has been involved.
Lučić, Bono +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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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-
O'Brien, S. E., Popelier, P. L A
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1983
This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
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This section reviews the molecular shape descriptors developed by Amoore, Allinger, Simon et al. and Testa and Purcell. The illustrative examples discussed refer to the odour similarity and cardiotoxic aglycones. One has stressed the methods based on the reference structure because, correctly formulated, these methods seem to offer promising ...
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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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Overall Molecular Descriptors. 3. Overall Zagreb Indices
SAR and QSAR in Environmental Research, 2001This paper develops further the concept of overall characterization of molecular topology, which is based on calculation of a given graph-invariant for all subgraphs of molecular graph. The new approach defines a cumulative topological descriptor, and an ordered series of terms (eth-order descriptor), which present the sum of the graph-invariant values
Bonchev, Danail, Trinajstić, Nenad
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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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Novel Shape Descriptors for Molecular Graphs
Journal of Chemical Information and Computer Sciences, 2001We report on novel graph theoretical indices which are sensitive to the shapes of molecular graphs. In contrast to the Kier's kappa shape indices which were based on a comparison of a molecular graph with graphs representing the extreme shapes, the linear graph and the "star" graph, the new shape indices are obtained by considering for all atoms the ...
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