Results 11 to 20 of about 59,986 (298)
PyL3dMD: Python LAMMPS 3D molecular descriptors package [PDF]
Journal of Cheminformatics, 2023 Molecular descriptors characterize the biological, physical, and chemical properties of molecules and have long been used for understanding molecular interactions and facilitating materials design.
Pawan Panwar +2 more
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On Molecular Descriptors of Carbon Nanocones [PDF]
Biomolecules, 2018 Many degree-based topological indices can be obtained from the closed-off M-polynomial of a carbon nanocone. These topological indices are numerical parameters that are associated with a structure and, in combination, determine the properties of the ...
Waqas Nazeer +4 more
doaj +5 more sources
Computational Studies on Diverse Characterizations of Molecular Descriptors for Graphyne Nanoribbon Structures [PDF]
Molecules, 2023 Materials made of graphyne, graphyne oxide, and graphyne quantum dots have drawn a lot of interest due to their potential uses in medicinal nanotechnology.
Muhammad Awais Raza +5 more
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Large-scale evaluation of molecular descriptors by means of clustering. [PDF]
PLoS ONE, 2013 Molecular descriptors have been explored extensively. From these studies, it is known that a large number of descriptors are strongly correlated and capture similar characteristics of molecules.
Matthias Dehmer +2 more
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Special Issue on Flexible Molecular Descriptors [PDF]
Molecules, 2004 n ...
Eduardo A. Castro, Andrey A. Toropov
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Mordred: a molecular descriptor calculator [PDF]
Journal of Cheminformatics, 2018 Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed.
Hirotomo Moriwaki +3 more
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Molecular descriptors of benzenoid systems
Química NovaMolecular descriptors are being widely used in QSAR/QSPR studies in chemistry and drug designing as well as modeling of compounds. Different topological descriptors have been formulated to investigate the physio chemical properties and chemical ...
Nazeran Idrees +4 more
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Novel molecular descriptors for prediction of H2S solubility in ionic liquids
Journal of Molecular Liquids, 2018 Molecular descriptors are very important input parameters for establishing properties prediction models of materials, such as ionic liquids (ILs). In this work, as a new class of molecular descriptors, namely, electrostatic potential surface (S-EP) is ...
Xuejing Kang +2 more
exaly +2 more sources
Journal of the Brazilian Chemical Society, 2003 Quantitative Structure-Activity Relationship study on 21 oral progestogens, 19 of which are 17-alpha-acetoxyprogesterones, was performed by using Partial Least Squares.
Kiralj Rudolf, Ferreira Márcia M. C.
doaj +1 more source
Distribution-Based Descriptors of the Molecular Shape
Journal of Chemical Information and Modeling, 2005 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
core +3 more sources