Implementation of IFPTML Computational Models in Drug Discovery Against Flaviviridae Family

• Published in: Journal of chemical information and modeling 2024-03, Vol.64 (6), p.1841-1852
• Main Authors: Velásquez-López, Yendrek, Ruiz-Escudero, Andrea, Arrasate, Sonia, González-Díaz, Humberto
• Format: Article
• Language: English
• Subjects: Computational chemistry; Computer Simulation; Drug Discovery; Flaviviridae - genetics; Flaviviridae Infections; Humans; Machine learning; Machine Learning and Deep Learning; Perturbation theory; Reproducibility of Results; Software; Viral diseases
• ISSN: 1549-9596; 1549-960X; 1549-960X
• DOI: 10.1021/acs.jcim.3c01796

The Flaviviridae family consists of single-stranded positive-sense RNA viruses, which contains the genera Flavivirus, Hepacivirus, Pegivirus, and Pestivirus. Currently, there is an outbreak of viral diseases caused by this family affecting millions of people worldwide, leading to significant morbidity and mortality rates. Advances in computational chemistry have greatly facilitated the discovery of novel drugs and treatments for diseases associated with this family. Chemoinformatic techniques, such as the perturbation theory machine learning method, have played a crucial role in developing new approaches based on ML models that can effectively aid drug discovery. The IFPTML models have shown its capability to handle, classify, and process large data sets with high specificity. The results obtained from different models indicates that this methodology is proficient in processing the data, resulting in a reduction of the false positive rate by 4.25%, along with an accuracy of 83% and reliability of 92%. These values suggest that the model can serve as a computational tool in assisting drug discovery efforts and the development of new treatments against Flaviviridae family diseases.