Workshop: Molecular docking for experimentalists

DRA Workshop for PhD students - 2 days

Target audience

PhD students working in research fields other than computational chemistry and interested in learning how to apply molecular docking in their own research.


To enable participants to perform molecular docking and predict binding mode of small molecule compounds to proteins, which can, e.g. aid in discovery, design and optimization of ligands and guide mutagenesis experiments.


Day 1: January 28th 2022 from 09.00 to 14.00

Day 2: February 4th 2022 from 13.00 to 15.00

Signup deadline

January 7th 2022

Sign up via the registration form. REGISTRATION CLOSED.

Max number of participants: 20.


Day 1 will consist of two lectures giving basic theory on computational chemistry in general and molecular docking in detail. This will be followed by an introduction to the software package used and practical examples on how to perform standard and induced-fit docking calculations. The remaining part of the day the participants will apply docking of compounds to targets of their own choice, ideally from their PhD project, with the possibility to get expert help from the organizers.

Day 2 will be a Q&A session, where the PhD students can get help on issues experienced when working on their own since day 1.


Bring your own laptop with the Schrödinger software suite pre-installed and access to the license server set up and working. When you have signed up for the workshop, you will receive instructions on how to accomplish this.


The workshop is organized on behalf of the graduate programme in pharmaceutical sciences, Drug Research Academy, by Assistant professor Albert J. Kooistra and Special consultant Kasper Harpsøe, Department of Drug Design and Pharmacology, Faculty of Health and Medical Sciences, University of Copenhagen.