Results 41 to 50 of about 4,005,619 (318)
The Sanskruti index of trees and unicyclic graphs
Open Chemistry, 2019 The Sanskruti index of a graph G is defined as S(G)=∑uv∈E(G)sG(u)sG(v)sG(u)+sG(v)−23,$$\begin{align*}S(G)=\sum_{uv\in{}E(G)}{\left(\frac{s_G(u)s_G(v)}{s_G(u)+s_G(v)-2}\right)}^3, \end{align*}$$where sG(u) is the sum of the degrees of the neighbors of a ...
Deng Fei +6 more
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Supplementary Material for Estimation of the volume of distribution of some pharmacologically important compounds from their structural descriptor [PDF]
Journal of the Serbian Chemical Society, 2011 n ...
MOHAMMAD H. FATEMI and ZAHRA GHORBANNEZHAD
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Graph theoretical representation of atomic asymmetry and molecular chirality of benzenoids in two-dimensional space. [PDF]
PLoS ONE, 2014 In order to explore atomic asymmetry and molecular chirality in 2D space, benzenoids composed of 3 to 11 hexagons in 2D space were enumerated in our laboratory.
Tanfeng Zhao +3 more
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QSAR study for carcinogenicity in a large set of organic compounds [PDF]
, 2012 In our continuing efforts to find out acceptable Absorption, Distribution, Metabolization, Elimination and Toxicity (ADMET) properties of organic compounds, we establish linear QSAR models for the carcinogenic potential prediction of 1464 compounds taken
Castro, Eduardo Alberto +3 more
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Journal of Cheminformatics, 2009 Background The inverse-QSAR problem seeks to find a new molecular descriptor from which one can recover the structure of a molecule that possess a desired activity or property.
Wong William WL, Burkowski Forbes J
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Calculation of Quantitative Structure-Activity Relationship Descriptors of Artemisinin Derivatives [PDF]
Mongolian Journal of Biological Sciences, 2008 Quantitative structure-activity relationships are based on the construction of predictive models using a set of known molecules and associated activity value.
Jambalsuren Bayarmaa, Vladimir Frecer
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Many Molecular Properties from One Kernel in Chemical Space [PDF]
, 2015 We introduce property-independent kernels for machine learning modeling of arbitrarily many molecular properties. The kernels encode molecular structures for training sets of varying size, as well as similarity measures sufficiently diffuse in chemical ...
Ramakrishnan, Raghunathan +1 more
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BCL::EMAS — Enantioselective Molecular Asymmetry Descriptor for 3D-QSAR
Molecules, 2012 Stereochemistry is an important determinant of a molecule’s biological activity. Stereoisomers can have different degrees of efficacy or even opposing effects when interacting with a target protein.
Mariusz Butkiewicz +3 more
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Science and Technology of Advanced Materials: Methods, 2022 A virtual-center-atom (VCA) structural descriptor was proposed to construct machine learning potentials which can be applied in studying alloy materials.
Zhenwei Li, Junjie Wang
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Spherical harmonics coeffcients for ligand-based virtual screening of cyclooxygenase inhibitors [PDF]
, 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 Federico +7 more
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