Random Forest Based QSAR Model Analysis for Predicting Drug Effectiveness Against Mycobacterium Tuberculosis Bacteria
Alicia Josephine Ekosputri, Amanda Ardianti, Maria Susan Anggreainy, Brychan Artanto, Nora Fitriawati, Fanny Angelia Valentina, Vincent Kartamulya Santoso
Abstract
This research focuses on the use of machine learning methods, especially Random Forest, in designing tuberculosis drugs more effectively and efficiently. The research process begins with the creation of a QSAR (Quantitative Structure-Activity Relationship) model using a dataset from ChEMBL that includes compounds with activity against Mycobacterium tuberculosis. This model aims to predict the pIC50 value, which is an indicator of a compound's biological activity as a tuberculosis drug. The results of the Random Forest model showed high accuracy, which is 92%. This accuracy indicates that the model has a good ability in predicting the effectiveness of compounds against Mycobacterium tuberculosis. With this result, the developed model can be used as an auxiliary tool in the discovery of tuberculosis drugs and can be further developed to increase the effectiveness in drug research.
MeSH terms
- Mycobacterium tuberculosis
- Quantitative structure–activity relationship
- Random forest
- Tuberculosis
- Drug
- Bacteria
- Computer science
- Computational biology