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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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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Principal Component Analysis (PCA) of Molecular Descriptors for Improving Permeation through the Blood-Brain Barrier of Quercetin Analogues. [PDF]
Int J Mol Sci, 2023 Pavlović N +6 more
europepmc +3 more sources
Prediction of Blood-Brain Barrier Penetration (BBBP) Based on Molecular Descriptors of the Free-Form and In-Blood-Form Datasets. [PDF]
Molecules, 2021 Sakiyama H, Fukuda M, Okuno T.
europepmc +3 more sources
Predicting rejection of emerging contaminants through RO membrane filtration based on ANN-QSAR modeling approach: trends in molecular descriptors and structures towards rejections. [PDF]
RSC Adv, 2023 Mousavi SL, Sajjadi SM.
europepmc +3 more sources
Optimal selection of molecular descriptors for antimicrobial peptides classification: an evolutionary feature weighting approach [PDF]
BMC Genomics, 2018 Background Antimicrobial peptides are a promising alternative for combating pathogens resistant to conventional antibiotics. Computer-assisted peptide discovery strategies are necessary to automatically assess a significant amount of data by generating ...
Jesus A. Beltran +2 more
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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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SOMAS: a platform for data-driven material discovery in redox flow battery development
Scientific Data, 2022 Measurement(s) quantum descriptors • molecular descriptors • physical descriptors Technology Type(s) Computation ...
Peiyuan Gao +7 more
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