Oscar Charles 2023
This is a set of material that introduces QSAR molecular modelling concepts.
Notebooks:
- 1 - Conceptual and light introduction to QSAR & modelling.
- 2 - Discussion and comparison of types of molecular fingerprints and code to compare metrics in a LogP and HIV1 protase bioactivity datasets.
- 3 - Comparison of fingerprints and ML algorithms, plus ensembles.
- 4 -
There will be a consistent toolset used in these notebooks: pandas numpy xgboost sklearn matplotlib rdkit deepchem mordred tensorflow scipy seaborn opencv-python umap-learn
The example data will come from CHEMBL: logp data source CHEMBL635482