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Multiquery Similarity Searching Models: An Alternative Approach for Predicting Hemolytic Activity from Peptide Sequence.
Castillo-Mendieta, Kevin; Agüero-Chapin, Guillermin; Marquez, Edgar; Perez-Castillo, Yunierkis; Barigye, Stephen J; Pérez-Cárdenas, Mariela; Peréz-Giménez, Facundo; Marrero-Ponce, Yovani.
Afiliação
  • Castillo-Mendieta K; School of Biological Sciences and Engineering, Yachay Tech University, Hda. San José s/n y Proyecto Yachay, Urcuquí 100119, Ecuador.
  • Agüero-Chapin G; CIIMAR/CIMAR, Interdisciplinary Centre of Marine and Environmental Research, Terminal de Cruzeiros do Porto de Leixões, University of Porto, Av. General Norton de Matos s/n, 4450-208 Porto, Portugal.
  • Marquez E; Department of Biology, Faculty of Sciences, University of Porto, Rua do Campo Alegre, 4169-007 Porto, Portugal.
  • Perez-Castillo Y; Grupo de Investigaciones en Química y Biología, Departamento de Química y Biología, Facultad de Ciencias Básicas, Universidad del Norte, Carrera 51B, Km 5, vía Puerto Colombia, Barranquilla 081007, Colombia.
  • Barigye SJ; Bio-Chemoinformatics Research Group and Escuela de Ciencias Físicas y Matemáticas. Universidad de Las Américas, Quito 170504, Ecuador.
  • Pérez-Cárdenas M; Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid (UAM), 28049 Madrid, Spain.
  • Peréz-Giménez F; School of Biological Sciences and Engineering, Yachay Tech University, Hda. San José s/n y Proyecto Yachay, Urcuquí 100119, Ecuador.
  • Marrero-Ponce Y; Unidad de Investigación de Diseño de Fármacos y Conectividad Molecular, Departamento de Química Física, Facultad de Farmacia, Universitat de València, Valencia 46100, Spain.
Chem Res Toxicol ; 37(4): 580-589, 2024 Apr 15.
Article em En | MEDLINE | ID: mdl-38501392
ABSTRACT
The desirable pharmacological properties and a broad number of therapeutic activities have made peptides promising drugs over small organic molecules and antibody drugs. Nevertheless, toxic effects, such as hemolysis, have hampered the development of such promising drugs. Hence, a reliable computational tool to predict peptide hemolytic toxicity is enormously useful before synthesis and experimental evaluation. Currently, four web servers that predict hemolytic activity using machine learning (ML) algorithms are available; however, they exhibit some limitations, such as the need for a reliable negative set and limited application domain. Hence, we developed a robust model based on a novel theoretical approach that combines network science and a multiquery similarity searching (MQSS) method. A total of 1152 initial models were constructed from 144 scaffolds generated in a previous report. These were evaluated on external data sets, and the best models were fused and improved. Our best MQSS model I1 outperformed all state-of-the-art ML-based models and was used to characterize the prevalence of hemolytic toxicity on therapeutic peptides. Based on our model's estimation, the number of hemolytic peptides might be 3.9-fold higher than the reported.
Assuntos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Peptídeos / Hemólise Limite: Humans Idioma: En Revista: Chem Res Toxicol Assunto da revista: TOXICOLOGIA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Equador País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Peptídeos / Hemólise Limite: Humans Idioma: En Revista: Chem Res Toxicol Assunto da revista: TOXICOLOGIA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Equador País de publicação: Estados Unidos