Macs in Chemistry

Insanely Great Science

Computational Tools for Drug Discovery Workshops


The RSC Chemical Information and Computer Applications Group in collaboration with the SCI Fine Chemicals Group have just finished a series of virtual workshops on Computational Tools for Drug Discovery. This series of events was put together to replace a physical one-day workshop due to be held in Leeds. The one day event would have been able to accommodate 50-60 attendees and I'm delighted to report that the online Wednesday workshops were attended by a total of 538 people, so we were able to support an order of magnitude larger audience.

I'd like to thank all the companies that participated in the workshops,

  • MedChemica - MedChemica’s MCPairs Online - An idea generation tool based on Matched Molecular Pair Analysis and Machine Learning.
  • OpenEye - Practical drug discovery in the cloud using ORION.
  • Cresset - Combining ligand and structure-based approaches to improve molecule design using Cresset desktop solutions.
  • CCDC - Structure-based drug design with CSD-Discovery.
  • Optibrium - Guided Multi-Parameter Optimisation of 2D and 3D SAR.
  • KNIME - An interactive workflow for hit list triaging.
  • CDD Vault – Managing, Archiving, Mining, Reporting, and Analyzing Collaborative Drug Discovery Data

The feedback from attendees has been very positive and there will now be a short break whilst we organise the next series of workshops for later in the year.


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