CSD-Discovery Workshops
These self-guided workshops are tutorials intended to demonstrate the various tools and features of the CSD-Discovery suite including GOLD, CSD- CrossMiner, Hermes.
Tell us what you think!
We hope you found these workshops helpful. As we aim to continuously improve our training materials, we would like to hear your feedback. You can do so by filling out this survey. When asked, insert the workshop code that you find in the workshop description in this page. It will only take 5 minutes and your feedback is anonymous. Thank you!
Ligand-Based Virtual Screening
This is a self-guided workshop on how to conduct ligand-based virtual screening using the CSD Python API.
Prerequisites: A basic understanding of Python, Introduction to the CSD Python API – PYAPI-001
Workshop code: PYAPI-003
Full Interaction Maps
This is a self-guided workshop on how to use full interaction maps for assessing polymorph stability, investigating the potential for co-crystallisation and substituent effects.
Prerequisites: This handout is also part of the CSDU module Analysing intermolecular interactions 101 – Full Interaction Maps. Visit the module webpage to learn more about FIMs, and for more demos and tips.
Workshop code: MER-002
Understand Protein-Ligand Interaction Patterns Using Full Interaction Maps (FIMs)
This is a self-guided workshop on how to generate full interaction maps of protein-ligand interaction patterns and analyse docking solutions with FIMs.
Prerequisites: Introduction to Hermes (HERM-001)
Workshop code: MER-004
Introduction to Protein-Ligand Docking with GOLD
This is a self-guided workshop on the basics of protein-ligand docking in GOLD, demonstrating how to set up, run and analyse your docking results.
Prerequisites: Introduction to Hermes – HERM-001
Workshop code: GLD-001
Ensemble Docking with GOLD
This is a self-guided workshop on the how to perform non-native docking of a ligand into an ensemble of conformers, accounting for movements of the protein backbone.
Prerequisites: Introduction to Hermes – HERM-001, Introduction to Protein-Ligand docking in GOLD – GLD-001
Workshop code: GLD-002
Pose Prediction with GOLD
This is a self-guided workshop on the how to perform pose prediction with GOLD, focusing on building a correct representation of the protein binding site and choosing high accuracy settings.
Prerequisites: Introduction to Hermes – HERM-001, Introduction to Protein-Ligand docking in GOLD – GLD-001
Workshop code: GLD-003
Pharmacophore Constraints in GOLD
This is a self-guided workshop on the how to include pharmacophore constraints during protein-ligand docking in GOLD.
Prerequisites: Introduction to Hermes – HERM-001, Introduction to Protein-Ligand docking in GOLD – GLD-001
Workshop code: GLD-004
Flexibility and Constraints in GOLD
This is a self-guided workshop on the how to inspect a protein crystal structure to determine how to include flexible sidechains in your sampling.
Prerequisites: Introduction to Hermes – HERM-001, Introduction to Protein-Ligand docking in GOLD – GLD-001
Workshop code: GLD-005