Events
Screening and protein-ligand structure determination meeting
Discussion about CCPN screening module and determination of protein-ligand structures.
| When |
May 10, 2012
from 09:30 AM to 04:00 PM |
|---|---|
| Where | St John's College, Cambridge |
| Contact Name | Magnus Lundborg |
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Participants are encouraged to arrive the day before (May 9) to meet over dinner.
Overview of the meeting
Morning:
Discussion about the small molecule screening module. Examples of things to discuss:
- Current state and plans of the screening module and SpecView/ChemBuild features (demonstrations).
- How many compounds are usually used in an NMR screen? How many compounds in each mixture?
- Which NMR screening experiments are used?
- How is compound information currently stored? How to import that into CCPN projects.
- How much manual intervention is acceptable (both when importing e.g. reference data and when analysing results)? How to ensure correct data.
- What software is currently used? Important features?
Afternoon:
Discussion about protein-ligand structure determination. Examples of things to discuss:
- Which NMR experiments are used?
- What software is currently used? Important features?
- How can this be integrated in the CCPN software?
- ACPYPE for topology generation.