How the parts organize in the whole : a top-downview of molecular descriptors and properties for QSARand drug design [PDF]
, 2008 Sometimes the complexity of a system, or the properties derived from it, do depend neither on the individual characteristics of the components of the system nor on the nature of the physical forces that hold them together.
Estrada, Ernesto +1 more
core +4 more sources
GUIDEMOL: a Python graphical user interface for molecular descriptors based on RDKit [PDF]
, 2023 GUIDEMOL is a Python computer program based on the RDKit software to process molecular structures and calculate molecular descriptors with a graphical user interface using the tkinter package.
Joao, Aires-de-Sousa
core +1 more source
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
doaj +1 more source
High-accuracy chemical structure restoration from molecular descriptors and its application to chemical design [PDF]
, 2023 Molecular descriptors are essential tools for analyzing compounds in drug discovery, but descriptors have a drawback - it is difficult to reconstruct the original compound using only descriptor data.
Chiaki, Nakamori, Tore, Eriksson
core +1 more source
M-Polynomial and NM-Polynomial of Used Drugs against Monkeypox
Journal of Mathematics, 2022 Monkeypox has recently re-emerged. Since monkeypox has started to be seen in many countries without an epidemic, studies have started on new drugs used to treat this disease. Drug discovery is a challenging process.
Özge Çolakoğlu +2 more
doaj +1 more source
Keywords given by authors of scientific articles in database descriptors [PDF]
, 2007 This paper analyses the keywords given by authors of scientific articles and the descriptors assigned to the articles in order to ascertain the presence of the keywords in the descriptors.
Alonso-Arroyo, Adolfo +1 more
core +2 more sources
Systems biological approach of molecular descriptors connectivity: optimal descriptors for oral bioavailability prediction. [PDF]
PLoS ONE, 2012 Poor oral bioavailability is an important parameter accounting for the failure of the drug candidates. Approximately, 50% of developing drugs fail because of unfavorable oral bioavailability.
Shiek S S J Ahmed, V Ramakrishnan
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Prediction of spin–spin coupling constants with machine learning in NMR
Analytical Science Advances, 2021 Nuclear magnetic resonance (NMR) spectroscopy is one of the most important methods for analyzing the molecular structures of compounds. The objective in this study is to predict indirect spin–spin coupling constants in NMR based on machine learning.
Kaina Shibata, Hiromasa Kaneko
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Comparison of Molecular Geometry Optimization Methods Based on Molecular Descriptors
Mathematics, 2021 Various methods (Hartree–Fock methods, semi-empirical methods, Density Functional Theory, Molecular Mechanics) used to optimize a molecule structure feature the same basic approach but differ in the mathematical approximations used.
Donatella Bálint, Lorentz Jäntschi
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On Computation of Edge Degree-Based Banhatti Indices of a Certain Molecular Network
Journal of Mathematics, 2021 Chemical graph theory deals with the basic properties of a molecular graph. In graph theory, we correlate molecular descriptors to the properties of molecular structures.
Jiang-Hua Tang +6 more
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