shunsunsun/HERG-QSAR

Using RDKIT and SciKit-Learn to analyse Herg data from Chembl

###hERG-QSAR hERG (the human Ether-à-go-go-Related Gene) is the alpha subunit of a potassium ion channel. hERG is best known for its contribution to the electrical activity of the heart that coordinates the heart's beating. Inhibition of hERG can cause irregular heart beating and possibly death.

Wikipedia hERG

This is quick attempt by me to explore some of the CHEMBL data available for inhibition of the HERG ion-channel

Molecular descriptors are generated from the molecule structures using RDKit. These are then used in various regression calculations

####Dependencies:

• RDKit
• NumPy
• IPython
• Pandas
• SciKit-Learn
• SciPy
• Matplotlib
• SciKit-Neural Network