7th KNIME Cheminformatics Workshop - April 2019

April 11, 2019 - Cambridge UK

The 7th KNIME Cheminformatics Workshop will be hosted by Vernalis in Cambridge, UK on Thursday 11 April, 2019.

This workshop brings together KNIME users from the cheminformatics area in order to discuss questions, suggestions, and solutions to cheminformatics or general KNIME problems and wishes. As always representatives from KNIME will also be present to provide an overview of new features and future developments.

Many thanks to Steve Roughley for organizing the event!

Registration is here: https://www.eventbrite.co.uk/e/knime-cheminformatics-sig-spring-2019-ti…

Agenda

12 noon – 1 pm

Arrival / Lunch

1 pm – 1.05 pm

Welcome – Steve R

1.05 – 2 pm

Presentation (Greg) – some combination of

  • Overview of some of the new interactive view stuff
  • A “deep dive” into a 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 – 2.15 pm

Update from Lhasa Limited (Sam Webb)

2.15 – 3 pm

Some new stuff from Vernalis (Steve R)

  • Quick skim over recent releases
  • MCS Decomposer?
  • Reactor nodes / Extension point
  • Webservice nodes / Extension point
  • Anything else? (PDB handling?)

3pm – 3.30

Coffee break

3.30 – 5.30

Open Discussion – possible topics to include:

 

Location:

The event will be held at the Vernalis Granta Park research facility. For directions on how to get there please see this page.