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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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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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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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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Computer Aided Aroma Design. II. Quantitative structure-odour relationship [PDF]
, 2008 Computer Aided Aroma Design (CAAD) is likely to become a hot issue as the REACH EC document targets many aroma compounds to require substitution. The two crucial steps in CAMD are the generation of candidate molecules and the estimation of properties ...
Floquet, Pascal +5 more
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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
core +1 more source
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
doaj +3 more sources
Comparison of Descriptor- and Fingerprint Sets in Machine Learning Models for ADME-Tox Targets
Frontiers in Chemistry, 2022 The screening of compounds for ADME-Tox targets plays an important role in drug design. QSPR models can increase the speed of these specific tasks, although the performance of the models highly depends on several factors, such as the applied molecular ...
Álmos Orosz +2 more
doaj +1 more source
Scalable Similarity Search for Molecular Descriptors
, 2017 Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which represent rich ...
A Leach +11 more
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Investigation on Quantitative Structure-Activity Relationships of 1,3,4 Oxadiazole Derivatives as Potential Telomerase Inhibitors [PDF]
, 2018 The published manuscript is available at EurekaSelect via http://www.eurekaselect.com/164022/article, DOI : 10.2174/1570163815666180724113208. © 2018 Bentham ScienceA series of 1,3,4-oxadiazole derivatives with significant broad-spectrum anticancer ...
Almerico, Anna Maria +2 more
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