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- Jupyter Notebook 100%
| Listas_FPs | ||
| Noves_molecules | ||
| checking_similarity.ipynb | ||
| computing_correlation.ipynb | ||
| drugbank_activity_sorted2.csv | ||
| DrugBank_list.csv | ||
| fp_prueba.ipynb | ||
| fp_series4.ipynb | ||
| lista.csv | ||
| malaria_functions.ipynb | ||
| malaria_report.ipynb | ||
| marine_molecules.csv | ||
| mm_activity_sorted2.csv | ||
| osm_series4.csv | ||
| pcas_malaria.ipynb | ||
| README.md | ||
OPEN MALARIA
QSAR ML model from Open-Malaria data
Getting started
Taking profit of a competition from the Open Source Malaria project, which provides a collection of molecules and their activity against the malaria parasite's ion pump, PfATP4, a machine learning-based QSAR model was developed. This model aims to predict which molecules will block this target by screening Drugbank and propietary marine molecules libraries.
System
All analyses were perfomed in Mac mini6,2 (i7, 16GB RAM)