SSPC/Cambridge Crystallographic Data Centre (CCDC) Workshop for SSPC partners

Date: 19th & 20th January

Location: University of Limerick

 

 

 

 

Agenda

3D substructure searches

  • Application: Finding new leads or fragments for scaffold replacement (ConQuest)

Intramolecular geometries

  • Application: Investigating relationships between activity and conformational preferences (ConQuest & Mogul)
  • Application: Structural Informatics Health Check to assess the stability of a given solid form (Mercury Mogul)

Intermolecular interactions

  • Application: What are the hydrogen bond accepting capabilities of certain functional groups? (Mercury Packing Feature & Data Analysis)
  • Application: How satisfied are the donor and acceptor groups in a given molecule? (Mercury FIMs)
  • Application: Is a given molecule more likely to form an interaction with a different molecule and therefore have potential to form cocrystals? (Mercury Motif search)

Understanding polymorphism

  • Application: How many polymorphs do I have and how do they compare? (Mercury Polymorph Similarity)
  • Application: Investigating the risk of polymorphism through hydrogen bonding (Mercury Hydrogen Bond Propensity)

Contact Sarah Hayes, SSPC Education and Outreach Officer for more details.

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