Results 41 to 50 of about 59,986 (298)
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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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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, 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 +3 more
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New polynomial-based molecular descriptors with low degeneracy. [PDF]
PLoS ONE, 2010 In this paper, we introduce a novel graph polynomial called the 'information polynomial' of a graph. This graph polynomial can be derived by using a probability distribution of the vertex set.
Matthias Dehmer +2 more
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Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors
, 2011 Background: Molecular descriptors are essential for many applications in computational chemistry, such as ligand-based similarity searching. Spherical harmonics have previously been suggested as comprehensive descriptors of molecular structure and ...
Angioni, Carlo +25 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
doaj +3 more sources
MATEC Web of Conferences, 2017 Pesticides are toxic chemicals aimed for the destroying pest on crops. Numerous data evidence about toxicity of pesticides on aquatic organisms. Since pesticides with similar properties tend to have similar biological activities, toxicity may be ...
Rastija Vesna +3 more
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Predicting olfactory receptor neuron responses from odorant structure
, 2007 Background Olfactory receptors work at the interface between the chemical world of volatile molecules and the perception of scent in the brain. Their main purpose is to translate chemical space into information that can be processed by neural circuits ...
De Bruyne, Marien +11 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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Distribution-Based Descriptors of the Molecular Shape
, 2016 A rational design of economically cost-effective chemical libraries as well as successful data mining during a process of drug discovery employs a vast array of the molecular descriptors.
Yegor Zyrianov (2682298)
core +2 more sources