Publications by authors named "Ivo Henrique Provensi Vieira"
Application of Machine Learning in the Development of Fourth Degree Quantitative Structure-Activity Relationship Model for Triclosan Analogs Tested against 3D7.
ACS Omega
November 2024
Article Synopsis
- Malaria continues to be a leading cause of death globally, and existing treatments are becoming less effective due to drug resistance, prompting the need for new drug discovery methods.
- The study integrates machine learning with quantitative structure-activity relationship (QSAR) techniques to create a model for identifying potential new malaria drug candidates based on a polynomial equation.
- A web-based software tool, PlasmoQSAR, was developed to help researchers estimate the effectiveness of new molecules against malaria by calculating their half maximal effective concentration (EC).
Visual Dynamics (VD) is a web tool that aims to facilitate the use and application of Molecular Dynamics (MD) executed in Gromacs, allowing users without computational familiarity to run short-time simulations for validation, demonstration, and teaching purposes. It is true that quantum methods are the most accurate. However, there is currently no computational feasibility to carry out the experiments that MD performs.
View Article and Find Full Text PDFPlasmodium parasites cause Malaria disease, which remains a significant threat to global health, affecting 200 million people and causing 400,000 deaths yearly. Plasmodium falciparum and Plasmodium vivax remain the two main malaria species affecting humans. Identifying the malaria disease in blood smears requires years of expertise, even for highly trained specialists.
View Article and Find Full Text PDFBackground: The molecular dynamics is an approach to obtain kinetic and thermodynamic characteristics of biomolecular structures. The molecular dynamics simulation softwares are very useful, however, most of them are used in command line form and continue with the same common implementation difficulties that plague researchers who are not computer specialists.
Results: Here, we have developed the VisualDynamics-a WEB tool developed to automate biological simulations performed in Gromacs using a graphical interface to make molecular dynamics simulation user-friendly task.