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Prediction of Multi-Target Networks of Neuroprotective Compounds with Entropy Indices and Synthesis, Assay, and Theoretical Study of New Asymmetric 1,2-Rasagiline Carbamates
(MDPI, 2014-09)
In a multi-target complex network, the links (L-ij) represent the interactions between the drug (d(i)) and the target (t(j)), characterized by different experimental measures (K-i, K-m, IC50, etc.) obtained in pharmacological ...
Data Analysis in Chemistry and Bio-Medical Sciences
(MDPI, 2016-12-14)
There is an increasing necessity for multidisciplinary collaborations in molecular science between experimentalists and theoretical scientists, as well as among theoretical scientists from different fields. One of the more ...
Net-Net Auto Machine Learning (AutoML) Prediction of Complex Ecosystems
(Nature Publishing, 2018-08-17)
Biological Ecosystem Networks (BENs) are webs of biological species (nodes) establishing trophic relationships (links). Experimental confirmation of all possible links is difficult and generates a huge volume of information. ...
Gene Prioritization, Communality Analysis, Networking and Metabolic Integrated Pathway to Better Understand Breast Cancer Pathogenesis
(Nature Publishing Group, 2018-11-12)
Consensus strategy was proved to be highly efficient in the recognition of gene-disease association. Therefore, the main objective of this study was to apply theoretical approaches to explore genes and communities directly ...
Complex Networks and Machine Learning: From Molecular to Social Sciences
(MDPI, 2019-11)
Combining complex networks analysis methods with machine learning (ML) algorithms have become a very useful strategy for the study of complex systems in applied sciences. Noteworthy, the structure and function of such ...
Novel carboxylate-based glycolipids: TLR4 antagonism, MD-2 binding and self-assembly properties
(Nature Publishing, 2019-01-29)
New monosaccharide-based lipid A analogues were rationally designed through MD-2 docking studies. A panel of compounds with two carboxylate groups as phosphates bioisosteres, was synthesized with the same glucosamine-bis-succinyl ...
Novel Dextran-Supported Biological Probes Decorated with Disaccharide Entities for Investigating the Carbohydrate-Protein Interactions of Gal-3.
(Wiley, 2018-11-30)
The quest for novel natural-like biomolecular probes that can be used to gain information on biological recognition events is of topical interest to several scientific areas. In particular, the recognition of carbohydrates ...
Glycans in drug discovery
(Royal Soc Chemistry, 2019-07-26)
Glycans are key players in many biological processes. They are essential for protein folding and stability and act as recognition elements in cell-cell and cell-matrix interactions. Thus, being at the heart of medically ...
Unraveling Sugar Binding Modes to DC-SIGN by Employing Fluorinated Carbohydrates
(MDPI, 2019-06-25)
A fluorine nuclear magnetic resonance (F-19-NMR)-based method is employed to assess the binding preferences and interaction details of a library of synthetic fluorinated monosaccharides towards dendritic cell-specific ...
Glycan structures and their interactions with proteins. A NMR view
(Elsevier, 2019-12)
Carbohydrate molecules are essential actors in key biological events, being involved as recognition points for cell-cell and cell-matrix interactions related to health and disease. Despite outstanding advances in cryoEM, ...