Results 21 to 30 of about 4,091,521 (342)

Handbook of Molecular Descriptors

, 2000
TODESCHINI, ROBERTO, CONSONNI, VIVIANA
openaire   +2 more sources

Mapping the Flammability Space of Sustainable Refrigerant Mixtures through an Artificial Neural Network Based on Molecular Descriptors. [PDF]

ACS Sustain Chem Eng
Albà CG, Alkhatib III, Vega LF, Llovell F.   +3 more
europepmc   +2 more sources

GUIDEMOL: A Python graphical user interface for molecular descriptors based on RDKit

Molecular Informatics, 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.
J. Aires-de-Sousa
semanticscholar   +1 more source

A Systematic Method for Selecting Molecular Descriptors as Features When Training Models for Predicting Physiochemical Properties

Social Science Research Network, 2022
Machine learning has proven to be a powerful tool for accelerating biofuel development. Although numerous models are available to predict a range of properties using chemical descriptors, there is a trade-off between interpretability and performance ...
A. Comesaña, Tyler Huntington, Corinne D. Scown, Kyle E. Niemeyer, V. Rapp   +4 more
semanticscholar   +1 more source

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, Fábio Gelape Faleiro, Nilton Tadeu Vilela Junqueira, Mariana Barth, Nelson Pires Feldberg   +4 more
doaj   +2 more sources

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, Frank Emmert-Streib, Shailesh Tripathi   +2 more
doaj   +1 more source

Network-Based Modeling of the Molecular Topology of Fuchsine Acid Dye with Respect to Some Irregular Molecular Descriptors

Journal of chemistry, 2022
Fuchsine acid is one of the supramolecular dyes used in Masson’s trichrome stain and has enormous applications in histology. It is also used in Van Gieson’s method with picric acid to show red collagen fibers and in Masson’s trichrome to show smooth ...
Asad Ullah, Shamsudin, Shahid Zaman, Anila Hamraz, Ghulamullah Saeedi   +4 more
semanticscholar   +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, Amity Andersen, Jonathan Sepulveda, Gihan U. Panapitiya, Aaron Hollas, Emily G. Saldanha, Vijayakumar Murugesan, Wei Wang   +7 more
doaj   +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, Muhammad Kamran, Ebenezer Bonyah   +2 more
doaj   +1 more source

Expected Values of Some Molecular Descriptors in Random Cyclooctane Chains

Symmetry, 2021
The modified second Zagreb index, symmetric difference index, inverse symmetric index, and augmented Zagreb index are among the molecular descriptors which have good correlations with some physicochemical properties (such as formation heat, total surface
Z. Raza, M. Imran
semanticscholar   +1 more source