Assay targeted hERG

Dependency

• Python 3.7.x

  • library RDKIT on docker
  • numpy, scipy

• R > 3.6

• From personal scripts

  • QSAR R scripts from github => https://github.com/ABorrel/QSAR-QSPR
  • Toolbox R => https://github.com/ABorrel/R_toolbox
  • CompDesc library (pip install -i https://test.pypi.org/simple/ CompDesc)

To do

• Add function to merge QSAR model from undersampling
• SOM add descriptors significance
• Build external dataset on chembl for active chemicals on herg
• merge AD scripts with the QSAR-QSPR scripts
• split the main script by dataset

Update

• 08-6-20: Unsupervised analysis
• 10-6-20: Add QSAR-QSPR model builder
• 16-6-20: merge models from different machine learning
• 1-7-20: Fix error in R runner
• 6-7-20: correct SOM when apply
• 15-7-20: Add AD computation
• 7-8-20: fix AD for figure and push clustering
• 31-8-20: add model regression
• 05-10-20: change hyperparameter for regression modeling
• 16-9-20: Fix error with modeling
• 11-01-21: Add descriptor computation for NN comparison