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Designing and implementing chemoinformatic approaches in TDR Targets Database: linking genes to chemical compounds in tropical disease causing pathogens

María Paula Magariños, John Overington, Santiago Carmona, Dhanasekaran Shanmugam, Maria Doyle, Stuart Ralph, Greg Crowther, Christiane Hertz-Fowler, Solomon Nwaka, Matt Berriman, David Roos, Wes Van Voorhis (+1 others)
2010 BMC Bioinformatics  
More importantly, one can also link compounds of interest to novel target genes in tropical disease causing parasitic organisms based on sequence similarity to known targets of these compounds.  ...  Here, we showcase the integration of chemoinformatic tools for querying chemical datasets and linking chemicals to genes in TDR Targets database (tdrtargets.org), a web accessible resource that integrates  ...  Acknowledgements This work was funded by the "Special Programme for Research and Training in Tropical Diseases (UNICEF/UNDP/World Bank/WHO)".  ... 
doi:10.1186/1471-2105-11-s10-o10 fatcat:sgsjysp4ffbqvhfjnfejpnoawe

A Multilayer Network Approach for Guiding Drug Repositioning in Neglected Diseases

Ariel José Berenstein, María Paula Magariños, Ariel Chernomoretz, Fernán Agüero, Timothy G. Geary
2016 PLoS Neglected Tropical Diseases  
Historically, lack of interest from the pharmaceutical industry resulted in the lack of good drugs to combat the majority of the pathogens that cause these diseases.  ...  drug targets in neglected pathogen proteomes, and bioactive drug-like molecules.  ...  Acknowledgments We would like to thank Dr. Morten Nielsen (Universidad de San Martín-CONICET, Argentina; and Center for Biological Sequence Analysis, Technical University of Denmark,  ... 
doi:10.1371/journal.pntd.0004300 pmid:26735851 pmcid:PMC4703370 fatcat:fifuctne3bfkvjwagz57b3xgb4

Computational approaches for drug discovery against trypanosomatid caused diseases

Claudio A. Pereira, Melisa Sayé, Chantal Reigada, Ariel M. Silber, Guillermo R. Labadie, Mariana R. Miranda, Edward Valera-Vera
2020 Parasitology  
molecular targets for drug development and repositioned drugs for trypanosomatid-caused diseases.  ...  One of the advantages of this approach is the low time-consuming and low-budget first stage, which filters for testing experimentally a group of candidate compounds with high chances of binding to the  ...  The Special Programme for Research and Training in Tropical Diseases (TDR) has developed the TDR targets database, which is a very useful tool that facilitates the identification and prioritization of  ... 
doi:10.1017/s0031182020000207 pmid:32046803 fatcat:hfwpszm6yrhrdj5kj5x3twzn6a

An Overview on Target-Based Drug Design against Kinetoplastid Protozoan Infections: Human African Trypanosomiasis, Chagas Disease and Leishmaniases

Violeta Kourbeli, Eleni Chontzopoulou, Kalliopi Moschovou, Dimitrios Pavlos, Thomas Mavromoustakos, Ioannis Papanastasiou
2021 Molecules  
Target-based design expands the horizon of drug design and development and offers novel chemical entities and potential drug candidates to the therapeutic arsenal against the aforementioned neglected diseases  ...  In this review, we report the most promising targets of the main kinetoplastid parasites, as well as their corresponding inhibitors.  ...  Acknowledgments: The authors would like to thank the graphic designer, Mirto Altani, for generating the Graphical Abstract and Figure 1 .  ... 
doi:10.3390/molecules26154629 pmid:34361781 pmcid:PMC8348971 fatcat:g54vkhk3bjflrkpie4mwufm46m

INTEGRATING CHEMICAL, BIOLOGICAL AND PHYLOGENETIC SPACES OF AFRICAN NATURAL PRODUCTS TO UNDERSTAND THEIR THERAPEUTIC ACTIVITY

Fatima Magdi Hamza Baldo, Apollo-University Of Cambridge Repository, Apollo-University Of Cambridge Repository, Andreas Bender
2019
Natural products from plants used against cancer in Africa were predicted to modulate targets and pathways directly associated with the disease, thus understanding their mechanism of action e.g.  ...  The "Keap1-Nrf2 Pathway" and "apoptosis modulation by HSP70", two pathways previously linked to cancer (which are not currently targeted by marketed drugs, but have been of increasing interest in recent  ...  ACKNOWLEDGEMENTS First and foremost, I wish to thank my parents and siblings for their full and unconditional love, encouragement and support during this endeavour.  ... 
doi:10.17863/cam.36962 fatcat:njz2kwvv5jdirj3hahmhctniqu