TropMol-Caipora: A Cloud-Based Web Tool to Predict Cruzain Inhibitors by Machine Learning.

ABSTRACT: Chagas disease (CD) affects approximately 8 million people and is classified as a high-priority neglected tropical disease by the WHO research and development actions. One promising avenue for drug development for CD is the inhibition of cruzain, a crucial cysteine protease of T. cruzi and one of the most extensively studied therapeutic targets. This study aims to construct a generic molecular screening model for public, online, and free use, based on pIC₅₀ cruzain predictions using a Random Forest model. For this, a data set with approximately 8 thousand compounds and 168 classes of descriptors was used, resulting in more than a million calculated descriptors. The model achieved R ² = 0.91 (RMSE = 0.33) for the training set and R ² = 0

SUBMITTER: Doring TH 

PROVIDER: S-EPMC12854596 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature