The long-overdue next meeting of the Cheminformatics SIG will be hosted by Vernalis (Cambridge, UK) on 11th April 2019. If you wish to come, please sign up via Eventbrite at
If you wish to present anything please let me know either by commenting below or via the Eventbrite ‘Contact the meeting organiser’ options.
As with previous events, the agenda is fairly informal, but currently stands at:
- 12 noon - Arrival / lunch
- 1 pm - Welcome (Steve Roughley, Vernalis)
- 1.05 pm - Presentation (Greg Landrum, KNIME) - some combination of:
- Overview of some of the new interactive views
- A “deep dive” into the model prediction workflow that’s setup to be deployed as a webservice, and self-testing
- A more scientific thing about building models for unbalanced datasets
- 2 pm - Update from Lhasa Ltd (Sam Webb)
- 2.15 pm - Update from Vernalis (Steve Roughley)
- Recent release
- Reactor nodes / Extension point
- Webservices nodes / Extension point
- 3 pm - Coffee
- 3.30 Open discussion - possible topics include:
- New Data types
- Brainstorming about what the "planned" new RDKit nodes for R-group decomposition and molecular standardization might look like
- Thoughts on reactor / webservice extension points?
- Anything else anyone wants to discuss…
It is very likely that at least some of us will round off the day with a trip to a local pub - venue to be decided on the day.