CA Profiler

CA Profiler is a ML tool that allows the prediction of the potential activity of small molecules against four isoforms of human carbonic anhydrases: I, II, IX and XII. This repository provides a Python script for activity prediction using a predefined environment and dependencies.

Citation

If you use CA Profiler please cite: Piazza, L.; Di Stefano, M.; Poles, C.; Bononi, G.; Poli, G.; Renzi, G.; Galati, S.; Giordano, A.; Macchia, M.; Carta, F.; et al. A Machine Learning Platform for Isoform-Specific Identification and Profiling of Human Carbonic Anhydrase Inhibitors. Pharmaceuticals 2025, 18, 1007. https://doi.org/10.3390/ph18071007

Installation

To set up the required environment, use the provided YAML file:

conda env create -f env.yml

Then, activate the environment:

conda activate env

Usage

Run the prediction script with Python, specifying the desired isoform:

python ca_profiler.py -ci 1 -in input.csv -out output.csv

Input

• The input file must be a CSV containing a column named SMILES, which represents the molecular structures.
• A sample CSV file (dataset_example.csv) is included in the repository for testing purposes.

Output

• The script will generate a CSV file with the prediction results indicating whether each molecule is predicted to have activity against the selected target.

Dependencies

All necessary dependencies are included in env.yml.

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