messing around with drug discovery and machine-learning
The objective of this repository is to address pharmacokinetics issues with drug discovery and if/how can machine-learning help on this issue while learning myself. Any input is welcomed.
The import cleans the data and imports a subset from chembl_23 and eache one of the assays works from there. The dataset used is available here.
There are testing issues for logP, Protein Binding and Aqueous solubility
The mean is -2.145955
The median is -2.25
| Model | RMSE | MAE | info |
|---|---|---|---|
| glm stack | 0.959 | 0.524 | kknn + cubist + bam + gam |
The mean of the y is 5.503537
The median is 5
The mean is 10.11311
The median is 11.2
- Bioavailability
- Clean code and readability
- Improve results
- Scale and normalize
- Better feature selection
- More methods
Introduce DrugBank Information- Finishing test in python with scikit-learn
- Introduce KNIME, deepchem and RDkit and CNN
- ...