The use of crystallographic data in drug discovery and molecular design applications - Training
|Date:||11.10.2014 9:00 - 11.10.2014 16:00|
Dr. Steve Maginn
Cambridge Crystallographic Data Centre
If you are new to CSD, you can have a look at the how-to videos at the CCDC website before the workshop to get a running start at the workshop. In addition to the how-to videos, you can filter the supporting documentation for teaching materials, webinars, white papers etc. or browse the tutorials in the CSD documentation.
Instructions on how to use the CSD system at CSC:
0900-0930 Introduction to the CCDC and the CSD System Data content, deposition at and curation of the CSD 0930-1000 Hands-on Tutorials 1. Searching for similar molecules 1000-1030 Coffee break 1030-1200 Hands-on Tutorials continued 2. Finding new leads or fragments for scaffold replacement 3. Analysing conformational preferences 1200-1300 Lunch 1300-1430 Hands-on Tutorials continued 4. Investigating the relationship between activity and conformational preference 5. Analysing the structure of a protein-bound ligand 1440-1500 Coffee break 1500-1600 Other aspects of the CSD System IsoStar Access via other software (including demo of MOE / Mogul) Some free CCDC services
Link to an additional structure file used in the workshop (1jr1_ligand.pdb).