Materials for the workshop in computational drug discovery
ZINCDB: Folder containing two samples donwload from ZINC15
DrugDiscoveryScript.R: Script to perform the end-to-end search for new active compounds based on a training set
SMILES_Activity.csv: Training set. csv file linking different SMILES with their bioactivity
*DrugDiscoveryWorkshop.pdf: Explanatory pdf to understand DrugDiscoveryScript.R
parameters.csv: Dataset containing chemical descriptors for the compounds present in the training set.