Event Name

Introduction to the Cambridge Structural Database (CSD)

Start Date 4th Oct 2015
End Date 6th Oct 2015
Description

Workshop of the Cambridge Crystallographic Data Centre (CCDC) in connection with the working group 1Molekülverbindungen' of the German Crystallographic Society – DGK. Organisation: Dr. Steven Maginn (CCDC, Cambridge) and Prof. Dr. Martin U. Schmidt (Goethe University, Frankfurt).

The Cambridge Structural Database (CSD) and its accompanying software for search and analysis (ConQuest, Mercury, IsoStar and Mogul) - together known as the CSD System (CSDS) - is a fundamental resource in structural chemistry, finding applications in academia and in industry across a broad range of topics such as drug design and discovery, drug development and formulation, and materials science.

The workshop will provide information about the CSD itself, its content and its production. The CSDS software will be described, and a number of hands-on examples of the use of the CSDS to address real problems of both industrial and academic importance will be followed. These will include:

"Discovery Chemistry"

  • Finding similar molecules to known actives
  • Understanding factors affecting molecular conformation
  • Searching for new medicinal chemistry ideas using structural information on known active molecules
  • Checking the reported structures of ligands in protein-ligand crystal structures against observed conformations in the CSD

"Materials Chemistry"

  • Looking for similar crystal packing motifs
  • Calculating the propensity of a molecule to form multiple accessible polymorphs
  • Looking for suitable co-crystallisation partner molecules
  • Inspecting the interactions present in a crystal structure and comparing them with those formed by the molecule's constituent functional groups in the CSD, as a guide to polymorphic relative stability
  • Inspecting the preferred interactions at a crystal surface as a guide to the design of habit modifiers.

The CSDS is constantly developing to ensure the widest possible use and application of crystallographic knowledge. New ways of accessing this information are being made available, such as API access to CSDS functionality, web services and web applications. These new ways of including crystallographic information in solutions will be described, discussed and demonstrated in the workshop.

Location Frankfurt/Main
Germany
Contact
URL http://www.anorg.chemie.uni-frankfurt.de/AK_Schmidt/chemkrist2015/ws_ccdc/index_en.html
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Category Workshops
Topics Computing | Data analysis | General | Materials | Structural chemistry