Results 41 to 50 of about 4,091,521 (342)
Relation Structure moléculaire - Odeur Utilisation des Réseaux de Neurones pour l’estimation de l’Odeur Balsamique [PDF]
, 2008 Les molécules odorantes (parfums ou flaveurs) sont utilisées dans une grande variété de produits de consommation, pour inciter les consommateurs à associer les impressions favorables à un produit donné.
Floquet, Pascal +4 more
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BMC Bioinformatics, 2021 Background The study of drug–target interactions (DTIs) affinity plays an important role in safety assessment and pharmacology. Currently, quantitative structure–activity relationship (QSAR) and molecular docking (MD) are most common methods in research ...
Xian-rui Wang +4 more
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Molecular Shape Descriptors. 1. Three-Dimensional Molecular Shape Descriptor
Zeitschrift für Naturforschung A, 1985 The paper presents and illustrates a method which uses numerical integration of the van der Waals envelope(s) to calculate with desired accuracy the molecular van der Waals volume and the three-dimensional molecular shape descriptor defined as the twin-number [OV(α, β); NOV(β, α), where OV and NOV represent the overlapping and, respectively, the ...
I. Motoc +3 more
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How the parts organize in the whole : a top-downview of molecular descriptors and properties for QSARand drug design [PDF]
, 2008 Sometimes the complexity of a system, or the properties derived from it, do depend neither on the individual characteristics of the components of the system nor on the nature of the physical forces that hold them together.
Estrada, Ernesto +1 more
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Hex-Derived Molecular Descriptors via Generalized Valency-Based Entropies
IEEE Access, 2023 Entropy is a thermodynamic function in chemistry that, based on the number of possible configurations for a given system or process, measures the randomness and disorder of molecules in that system or process.
Muhammad Usman Ghani +5 more
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Graph of atomic orbitals and the molecular structure-descriptors based on it [PDF]
Journal of the Serbian Chemical Society, 2005 The graph of atomic orbitals (GAO) is a novel type of molecular graph, recently proposed by one of the authors. Various molecular structure-descriptors computed for GAO are compared with their analogs computed for ordinary molecular graphs.
ANDREY A. TOROPOV +2 more
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Eccentricity based topological indices of siloxane and POPAM dendrimers
Main Group Metal Chemistry, 2020 A massive of early drug tests indicates that there is some strong inner connections among the bio-medical and pharmacology properties of nanostar dendrimers and their molecular structures.
Iqbal Muhammad Azhar +2 more
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Quantifying some distance topological properties of the non-zero component graph
AIMS Mathematics, 2021 Several bioactivities of chemical compounds in a molecular graph can be expected by using many topological descriptors. A topological descriptor is a numeric quantity which quantify the topology of a graph.
Fawaz E. Alsaadi +6 more
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A new set of molecular descriptors [PDF]
Acta Crystallographica Section B Structural Science, 2002 A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex
O A, Blatova +2 more
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The Wiener polarity index of benzenoid systems and nanotubes [PDF]
, 2017 In this paper, we consider a molecular descriptor called the Wiener polarity index, which is defined as the number of unordered pairs of vertices at distance three in a graph.
Tratnik, Niko
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