If you are investigating the conformation of molecules in your research to gain insights into the stability of solid forms or protein-ligands binding poses, then this free, 90-minute, hands-on workshop is for you!
Mogul enables you to assess the geometry of your molecule through comparison with data from the over 1.3 million expertly curated structures in the Cambridge Structural Database (CSD).
You will learn hands-on how to run a Mogul geometry check in Mercury and how to interpret the results.
What we will cover
You will explore how to assess the geometry of a molecule against the structures in the CSD and how to interpret the results. The session will include presentations and demonstrations by CCDC expert tutors and a hands-on part for you to try the software, with the tutors available to help you and answer your questions.
You will learn:
- How to run a Mogul geometry check in Mercury.
- How to interpret the results obtained.
- How to restrict the geometry check to a specific feature of a loaded molecule and how to filter the results.
- How Mogul has been used by scientists globally through case studies.
- How to use CSD Conformer Generator (built from Mogul data) to generate plausible conformers of compounds of interest.
- The workshop will be recorded and all registered participants will have access to the recording.
Who should attend?
- Crystallographers and structural scientists.
- Discovery scientists.
- Academic and industrial chemists interested in exploring molecules in the solid form.
- Research scientists working in drug discovery.
- PhD and post-doc researchers in the field of crystallography and materials science.
- PhD and post-doc level scientists in academia interested in drug discovery.
- Researchers and scientists who work with the CSD or their own structural databases.
- Industrial scientists using structural informatics to design new materials and new pharmaceutical products.
- Scientists using computational methods in solid form science and drug discovery.
- Educators looking to incorporate the CSD into their teaching.
