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null The use of crystallographic data in drug discovery and molecular design applications
The use of crystallographic data in drug discovery and molecular design applications
Date: 11.10.2014 9:00 - 11.10.2014 16:00
Location details: -
Language: english-language
lecturers: Dr. Steve Maginn
Cambridge Crystallographic Data Centre
Price: -
Additional Information

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:

https://research.csc.fi/-/csd

Program

Agenda:

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).