ML_DPPIV

DPP-IV Inhibitors Prediction based on Machine Learning Approaches: A Potential Treatment for SARS-CoV-2

Final project for the Biostatistics and Bioinformatics Master from Universitat Oberta de Catalunya (UOC)

Scripts used to build Machine learning models from DPP-IV inhibitors with the aim to predict new hits.

1. Molecules preparation: 01, 02 and 03
2. Descriptors calculation: 04, 05 and 06 for 2D-descriptors, 3D-descriptors and Fingeprints calculation, respectively
3. Dimensional reduction: 07, 08 and 09 corresponds to the dimensional reduction, normalization and stepwise regression of the descriptors
4. Machine learning model: 10 that builds a random forest and support vector machine models and their corresponding performance evaluation