Results 31 to 40 of about 3,342,969 (292)
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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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
Modeling of the Acute Toxicity of Benzene Derivatives by Complementary QSAR Methods [PDF]
, 2013 A data set containing acute toxicity values (96-h LC50) of 69 substituted benzenes for fathead minnow (Pimephales promelas) was investigated with two Quantitative Structure- Activity Relationship (QSAR) models, either using or not using molecular ...
Duce, Celia +3 more
core +2 more sources
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
doaj +1 more source
Automatic selection of molecular descriptors using random forest: Application to drug discovery [PDF]
, 2016 The optimal selection of chemical features (molecular descriptors) is an essential pre-processing step for the efficient application of computational intelligence techniques in virtual screening for identification of bioactive molecules in drug discovery.
Pérez Sánchez, Horacio +13 more
core +1 more source
, 2022 all-descriptors.csv collects all physico-chemical descriptors of antimicrobials extracted from QSAR, QM, and MD ...
Giuliano Malloci (2060875) +5 more
core +1 more source
, 2021 The research assesses the capability of machine learning in predicting maximum emission wavelength of organic compounds. The predictions are based on structure descriptors and fingerprints widely applied in cheminformatics.
Bartłomiej Fliszkiewicz (10714782)
core +1 more source
Automatic Gait Recognition via Fourier Descriptors of Deformable Objects
, 2003 We describe a new method for Automatic Gait Recognition based around the use of Fourier descriptors that model the periodic deformation of human gait. Fourier descriptors have been used successfully in the past to model the boundary of static or moving ...
Mark S. Nixon +3 more
core +2 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
doaj +1 more source
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
openaire +1 more source