Research Paper Volume 14, Issue 3 pp 1448—1472

Screening of antibacterial compounds with novel structure from the FDA approved drugs using machine learning methods


Figure 2. Flow chart of the construction of the antibacterial compound prediction model. The benchmark dataset was built using the active and inactive antibacterial compounds downloaded from the ChEMBL and the PubChem database. The combination of SVM, RF, and MLP methods was used to construct the antibacterial compounds predictor, which is used to predict the antibacterial activity of approved small-molecule drugs from the DrugBank database.