Deep Learning in Drug Discovery

Computational chemistry application

Outline of the tutorial:

  • Introduction to drug discovery (computer-aided drug design, CADD)

  • General idea about the tools for CADD

  • Deep-learning based drug discovery (example: chemprop)

  • Jupyter-notebook – highlighting chemprop’s abilities

  • Slurm scripts for chemprop

  • Application of chemprop - demonstrating its abilities

RC Logo © 2025 The Rector and Visitors of the University of Virginia