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Second CCP CMC - Workshop Cambridge - 21st June 2017

The second meeting of the CCP CompMedChem was held to:

  1. Describe the output since the last meeting
  2. Outline a proposed study-weekend for the future
  3. Discuss best practice in hit-triaging and follow-up


Organisation Attendee
Oxford / DLS Anthony Bradley
SGC / DLS Frank von Delft
AstraZeneca Sam Hughes
Charles Rivers Dave Clark
CCDC Jason Cole
IM Tim Dudgeon
eTherapeutics Ben Allen
GSK Ian Wall
UCB Will Pitt
ChEMBL Andrew Leach
ICR Nathan Brown
Oxford Garrett Morris
Sheffield Val Gillet
Vernalis Steve Roughley
Earlham/Elixir John Hancock
Cambridge Andreas Bender
Oxford Brian Marsden
Coot/CCP4 Paul Emsley
MD Catapult John Overington
IOTA David Bailey
Cambridge Fredrik Svensson


10.30-11 Arrive (coffee and tea available)

11-12 AM Introduction and MD Catapult (Frank von Delft DLS and John Overington MD Catapult)

Frank will outline the InnovateUK Proposal and reintroduce CCP CMC John Overington will describe the MD Catapult

12-12.30 PM SQUONK progress and examples (Anthony Bradley DLS/Oxford and Tim Dudgeon IM)

Anthony and Tim will outline recent developments for SQUONK ( Video - Reaction enumeration, docking, molecule standardisation, molecule scoring workflows

12.30-1.15 PM lunch

1.15-2 PM Proposal for Workshop / Study Weekend (Garrett Morris Oxford and Nathan Brown ICR)

Garrett and Nathan to outline training initiative similar to CCP4 study weekend (20 mins) Aimed at enlisting and supporting naive users Reach a broad agreement about how to progress this in CCP-CMC. Group discussion on workshop / study weekend - what each want to achieve (25 mins)

2-3.45 PM Crowdsourced challenge: brainstorm on XChem dataset / issues (whole room): Format - proposal/summary by expert and then roundtable discussion Shared community approach Infrastructure gaps and scientific gaps Funding opportunities From this we’d like to establish three things: What is current best-practice for these tasks? What are the specific challenges that could be addressed? How can people be involved - what can people contribute - to resolve these problems? We will be focussing on three distinct tasks Hit-triaging from an ensemble of fragment structures (Ian Wall - GSK) 10 minutes of proposal + 1-2 mins each of thoughts Follow-up workflow on a given hit (Fredrik Svensson - IOTA / Cambridge) 10 mins proposal + 1-2 mins each of thoughts Compound acquisition (Tim Dudgeon - IM) 5 minutes proposal + 10 minutes of general thoughts

3.45-4.15 PM Wrap-up and future planning Actions for achieving ambitions Schedule and purpose of next meeting(s) November at EBI - Lead by ChEMBL / Elixir? Every 3-6 months? Split into different interest groups? (e.g. Comp-chem / cheminformatics)

4.30 PM Close