Chemoinformatics tools
Institute of Molecular and Translational Medicine, Palacky University
Introduction to QSAR modeling based on RDKit and Python.
This tutorial was created for the Advanced in silico drug design workshop, 30 January - 1 February 2017 (Palacky University, Olomouc, Czech Republic).
Topics covered:
- Reading SDF file
- Descriptor calculation and scaling
- Creation of training and test sets and cross-validation folds
- Model building and tuning on examples of RF, SVM anf GBM models
- Prediction
- Applicability domain
- Consensus modeling
- Model interpretation: variable importance
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