Workshop 3rd PBATEOTW 2018

Cheminformatics - An introduction to computer-aided drug discovery

The objective of this workshop is the simulation of a drug discovery effort of inhibitors of the serine protease Factor Xa – an important drug target for antithrombotic therapy. You will be given five drug-like compounds and it will be your task to identify the most likely candidate compound to inhibit the enzymatic activity of Factor Xa. We will employ the structure-based design method of “molecular docking” and the ligand-based method “chemical similarity search” to achieve this task.


Software to be installed

Hardware requirements

  • Bring your own computer (Linux, Mac, Windows)
  • 3-button mouse