KNIME Cheminformatics SIG Spring 2019

Steve Roughley

KNIME Cheminformatics Special Interest Group meeting. 
A draft agenda is now available as follows:
12 noon – 1 pm   Arrival / Lunch
1 pm – 1.05 pm  Welcome – Steve R
1.05 – 2 pm  Presentation (Greg) – some combination of
<UL>
<LI>Overview of some of the new interactive view stuff</LI>
<LI>A “deep dive” into the model prediction workflow that’s setup to be deployed as a webservice, and self-testing</LI>
<LI>A more scientific thing about building models for unbalanced datasets</LI>
</UL>
2 – 2.15 pm Update from Lhasa Limited (Sam Webb)
2.15 – 3 pm Some new stuff from Vernalis (Steve R)
<UL>
<LI>Quick skim over recent releases</LI>
<LI>MCS Decomposer?</LI>
<LI>Reactor nodes / Extension point</LI>
<LI>Webservice nodes / Extension point</LI>
<LI>Anything else? (PDB handling?)</LI>
</UL>
3pm – 3.30 Coffee break
3.30 – 5.30 Open Discussion – possible topics to include:
<UL>
<LI>New data types?
<UL>
<LI>mmCif, MMTF (See e.g. <A HREF="https://mmtf.rcsb.org/" TARGET="_blank" DATA-MSYS-CLICKTRACK="0" REL="nofollow noopener noreferrer">https://mmtf.rcsb.org/</A>, <A HREF="https://github.com/rcsb/mmtf" TARGET="_blank" DATA-MSYS-CLICKTRACK="0" REL="nofollow noopener noreferrer">https://github.com/rcsb/mmtf</A> and <A HREF="https://github.com/rcsb/mmtf-java" TARGET="_blank" DATA-MSYS-CLICKTRACK="0" REL="nofollow noopener noreferrer">https://github.com/rcsb/mmtf-java</A>)</LI>
<LI>Sequence (DNA / RNA / Protein / Others???)</LI>
</UL>
</LI>
<LI>Brainstorming about what the "planned" new RDKit nodes for R-group decomposition and molecular standardization might look like</LI>
<LI>Thoughts on reactor / webservice extension points?</LI>
<LI>Anything else that anyone else wants to discuss…</LI>
</UL>
If you are interested in presenting anything, or have any suggestions for things to discuss, please let Steve know.
We will likely adjourn to a pub - location tbc on the day.
Steve

Vernalis Research

Our {communityGuidelinesLink} describe the sort of content we prohibit on Eventbrite. If you suspect an event may be in violation, you can report it to us so we can investigate.

To report other categories of prohibited or illegal content, submit {link}

KNIME Cheminformatics SIG Spring 2019

More events from Steve Roughley

Discover more events from Steve Roughley, from Science & Tech to other experiences you might love.

KNIME Cheminformatics SIG Spring 2019

More events from Steve Roughley

Discover more events from Steve Roughley, from Science & Tech to other experiences you might love.

More Science & Tech events

Browse more Science & Tech events with different dates, prices, and formats to find your next great experience.