Multi-output model with box-jenkins operators of quadratic indices for prediction of malaria and cancer inhibitors targeting ubiquitin-proteasome pathway (UPP) proteins
The ubiquitin-proteasome pathway (UPP) is the primary degradation system of short-lived regulatory proteins. Cellular processes such as the cell cycle, signal transduction, gene expression, DNA repair and apoptosis are regulated by this UPP and dysfunctions in this system have important implications...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2016
- Institución:
- Universidad Tecnológica de Bolívar
- Repositorio:
- Repositorio Institucional UTB
- Idioma:
- eng
- OAI Identifier:
- oai:repositorio.utb.edu.co:20.500.12585/8989
- Acceso en línea:
- https://hdl.handle.net/20.500.12585/8989
- Palabra clave:
- Atom-based quadratic indices
Cancer
CHEMBL
Malaria
Moving average
Multi-scale and multi-output model
Multi-target
QSAR
UPP inhibitor
Antineoplastic agent
Proteasome
Ubiquitin
Antimalarial agent
Antineoplastic agent
Proteasome
Ubiquitin
ALMA model
Apoptosis
Article
Bob Jenkins operator
Cell cycle
Computer program
Diagnostic accuracy
DNA repair
Gene expression
Malaria
Model
Mus musculus
Oryctolagus cuniculus
Plasmodium falciparum
Quantitative structure activity relation
Rattus norvegicus
Sensitivity and specificity
Signal transduction
Biology
Drug database
Drug development
Drug effects
Human
Malaria
Metabolism
Molecularly targeted therapy
Neoplasms
Protein degradation
Antimalarials
Antineoplastic agents
Computational Biology
Databases, Pharmaceutical
Drug Discovery
Humans
Malaria
Molecular Targeted Therapy
Neoplasms
Proteasome Endopeptidase Complex
Proteolysis
Ubiquitin
- Rights
- restrictedAccess
- License
- http://creativecommons.org/licenses/by-nc-nd/4.0/
| Summary: | The ubiquitin-proteasome pathway (UPP) is the primary degradation system of short-lived regulatory proteins. Cellular processes such as the cell cycle, signal transduction, gene expression, DNA repair and apoptosis are regulated by this UPP and dysfunctions in this system have important implications in the development of cancer, neurodegenerative, cardiac and other human pathologies. UPP seems also to be very important in the function of eukaryote cells of the human parasites like Plasmodium falciparum, the causal agent of the neglected disease Malaria. Hence, the UPP could be considered as an attractive target for the development of compounds with Anti-Malarial or Anti-cancer properties. Recent online databases like ChEMBL contains a larger quantity of information in terms of pharmacological assay protocols and compounds tested as UPP inhibitors under many different conditions. This large amount of data give new openings for the computer-aided identification of UPP inhibitors, but the intrinsic data diversity is an obstacle for the development of successful classifiers. To solve this problem here we used the Bob-Jenkins moving average operators and the atom-based quadratic molecular indices calculated with the software TOMOCOMD-CARDD (TC) to develop a quantitative model for the prediction of the multiple outputs in this complex dataset. Our multi-target model can predict results for drugs against 22 molecular or cellular targets of different organisms with accuracies above 70% in both training and validation sets. © 2016 Bentham Science Publishers. |
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