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2016
Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A +2 more
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Despite the number of available chemicals growing exponentially, testing of their toxicological and environmental behavior is often a critical issue and alternative strategies are required. Additionally, there is the need to predict properties of not yet synthesized compounds to reduce the costs of synthesis, selecting only those that have the maximal ...
Mauri, A +2 more
openaire +2 more sources
Stereo Signature Molecular Descriptor
Journal of Chemical Information and Modeling, 2013We present an algorithm to compute molecular graph descriptors considering the stereochemistry of the molecular structure based on our previously introduced signature molecular descriptor. The algorithm can generate two types of descriptors, one which is compliant with the Cahn-Ingold-Prelog priority rules, including complex stereochemistry structures ...
Carbonell, Pablo +2 more
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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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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 ...
openaire +1 more source
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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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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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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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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