SCI-RSC Workshop on Computational Tools for Drug Discovery

Apr 10, 2019 · Birmingham, UK | The Studio Birmingtham

All scientists working in drug discovery need tools and techniques for handling chemical information. This workshop offers a unique opportunity to try out a range of software packages for themselves with expert tuition in different aspects of pre-clinical drug discovery. All software and training materials required for the workshop will be provided for attendees to install and run on their own laptops and use for a limited period afterwards.

Details on the workshop organized by ChemAxon:

Computational intelligence driven drug design

The most recent era of vast data sources, rapid data processing and model building enables drug designers to propose high quality structures in ideation phase in lean (“fail-early”) discovery cycles. The goal of this workshop is to demonstrate an integrated system (Marvin Live) to

  • freely create, store and manage ideas
  • utilize computational models such as phys-chem properties, 3D alignment, predictive models (created in KNIME)
  • exploit existing evidences (MMP, various data sources) during design session.

The dynamic plugin system facilitates balancing attributes through comparison and triage of hypothetical compounds on a single interface.

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