In this CCDC Virtual Workshop, we will explore more tips and tricks to get more insights into your molecular geometries using Mogul, the CSD Software tool for assessing molecular geometries versus the data in the Cambridge Structural Database (CSD).
We will cover:
This workshop will predominantly focus on organic structures and examples will include drug molecules, but some of the tips and tricks will be relevant for other structures in the CSD too.
This session will last 90 minutes, inclusive of time to try the hands-on part. At the end, our expert tutors will be available an extra 15 minutes, should you need to complete the exercises or wish to try more or ask more questions.
Requirements
We will cover:
- Interpreting usual / unusual results given context.
- Analysis and impact of specific groups.
- How Mogul is used to assess new drugs in the pharmaceutical industry.
This workshop will predominantly focus on organic structures and examples will include drug molecules, but some of the tips and tricks will be relevant for other structures in the CSD too.
This session will last 90 minutes, inclusive of time to try the hands-on part. At the end, our expert tutors will be available an extra 15 minutes, should you need to complete the exercises or wish to try more or ask more questions.
Requirements
- Anyone can join! However, this is an intermediate session so to make the most it we recommend:
- Feeling comfortable with the basics of Mercury visualisation (Navigating the interface, editing styles and colours, displaying packing diagrams).
- Feeling comfortable with the basics of Mogul (run a geometry check and interpret the results obtained).
- If not, try the CSDU modules or the self-guided workshops to cover the basics.
- The CSD Software installed and an active CSD-Core (or above*) license. (*CSD-Materials, CSD-Discovery, or CSD-Enterprise)
