Results 41 to 50 of about 455,903 (307)

Graph Residual Flow for Molecular Graph Generation

CoRR, 2019
Statistical generative models for molecular graphs attract attention from many researchers from the fields of bio- and chemo-informatics. Among these models, invertible flow-based approaches are not fully explored yet. In this paper, we propose a powerful invertible flow for molecular graphs, called graph residual flow (GRF).
Shion Honda, Hirotaka Akita, Katsuhiko Ishiguro, Toshiki Nakanishi, Kenta Oono   +4 more
openaire   +2 more sources

Comparing energy and Randic energy

Macedonian Journal of Chemistry and Chemical Engineering, 2013
The recently conceived Randić energy (RE) is examined, and its relation to the (earlier much studied) total π-electron energy (E) is investigated. Within classes of molecular graphs, there exists a relatively good (increasing) linear correlation between ...
Boris Furtula, Ivan Gutman
doaj   +1 more source

Computing entire Zagreb indices of some dendrimer structures

Main Group Metal Chemistry, 2020
Topological indices are numerical numbers associated to molecular graphs and are invariant of a graph. In QSAR/QSPR study, Zagreb indices are used to explain the different properties of chemical compounds at the molecular level mathematically.
Gao Wei, Iqbal Zahid, Jaleel Abdul, Aslam Adnan, Ishaq Muhammad, Aamir Muhammad   +5 more
doaj   +1 more source

Computing the Ediz eccentric connectivity index of discrete dynamic structures

Open Physics, 2017
From the earlier studies in physical and chemical sciences, it is found that the physico-chemical characteristics of chemical compounds are internally connected with their molecular structures. As a theoretical basis, it provides a new way of thinking by
Wu Hualong, Kamran Siddiqui Muhammad, Zhao Bo, Gan Jianhou, Gao Wei   +4 more
doaj   +1 more source

The measure of irregularities of nanosheets

Open Physics, 2020
Nanosheets are two-dimensional polymeric materials, which are among the most active areas of investigation of chemistry and physics. Many diverse physicochemical properties of compounds are closely related to their underlying molecular topological ...
Iqbal Zahid, Ishaq Muhammad, Aslam Adnan, Aamir Muhammad, Gao Wei   +4 more
doaj   +1 more source

Multicenter Wiener indices and their applications [PDF]

Journal of the Serbian Chemical Society, 2015
The Wiener index W can be viewed as a molecular structure descriptor composed of increments representing interactions between pairs of atoms. A generalization of the W are the Steiner-Wiener indices kW, k=3,4,....
Gutman Ivan, Furtula Boris, Li Xueliang
doaj   +1 more source

Graph-Based Molecular Pareto Optimisation [PDF]

Chemical Science, 2022
Chemical diversity in Pareto optimization is sufficiently ensured by the structure of the algorithms, and outperforms an explicit quality-diversity approach.
openaire   +3 more sources

Enteropathogenic E. coli shows delayed attachment and host response in human jejunum organoid‐derived monolayers compared to HeLa cells

FEBS Letters, EarlyView.
Enteropathogenic E. coli (EPEC) infects the human intestinal epithelium, resulting in severe illness and diarrhoea. In this study, we compared the infection of cancer‐derived cell lines with human organoid‐derived models of the small intestine. We observed a delayed in attachment, inflammation and cell death on primary cells, indicating that host ...
Mastura Neyazi, Pilar Samperio Ventayol, Natalie Burkard, Nicolas Schlegel, Carmen Aguilar, Sina Bartfeld   +5 more
wiley   +1 more source

Entropy comparison of benzothiadiazole-based covalent-organic frameworks

Frontiers in Chemistry
Covalent Organic Frameworks (COFs) are popular photocatalysts that utilize solar energy to generate hydrogen peroxide and evolve hydrogen because of their intrinsic porosity, robust framework, and excellent structural regularity.
Soniya Kurian, S. Roy, K. B. Gayathri, K. Jyothish   +3 more
doaj   +1 more source

Organ‐specific redox imbalances in spinal muscular atrophy mice are partially rescued by SMN antisense oligonucleotides

FEBS Letters, EarlyView.
We identified a systemic, progressive loss of protein S‐glutathionylation—detected by nonreducing western blotting—alongside dysregulation of glutathione‐cycle enzymes in both neuronal and peripheral tissues of Taiwanese SMA mice. These alterations were partially rescued by SMN antisense oligonucleotide therapy, revealing persistent redox imbalance as ...
Sofia Vrettou, Brunhilde Wirth
wiley   +1 more source