Results 1 to 10 of about 3,342,969 (292)
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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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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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
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A new set of molecular descriptors [PDF]
Acta Crystallographica Section B: Structural Science, 2002 A new set of criteria for quantitative analysis of molecular interactions is proposed, which is based on the conceptions of atomic and molecular Voronoi–Dirichlet polyhedra. It is shown that the calculation of solid angles of ligands and complexes as a whole allows one to estimate screening effects and the probability of forming intra- and intercomplex
Vladislav Blatov
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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 Nova, 2016 Molecular 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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Water Activity Prediction in Sugar and Polyol Systems Using Theoretical Molecular Descriptors [PDF]
International Journal of Molecular Sciences, 2021 Antonio Zuorro
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Morphoagronomic and molecular characterization of ornamental passion fruit cultivars [PDF]
Pesquisa Agropecuária Brasileira, 2017 : The objective of this work was to validate the morphoagronomic descriptors used in the protection processes of plant cultivars in Brazil, by characterizing six cultivars of ornamental passion fruit.
Kenia Gracielle da Fonseca +4 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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