Realizing a UK National Compound Collection
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Realizing a UK National Compound Collection

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A presentation by Professor Tim Gallagher, University of Bristol - given at the Open Science Showcase held by the Royal Society of Chemistry on 26 February 2014.

A presentation by Professor Tim Gallagher, University of Bristol - given at the Open Science Showcase held by the Royal Society of Chemistry on 26 February 2014.

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Realizing a UK National Compound Collection Presentation Transcript

  • 1. The goal: to establish a National Compound Collection capitalising on UK Academic Chemistry What is a “national compound collection”? How would it differ from existing collections? What has driven this project? What are we doing now? Where can this go in the future? Opportunities and downstream challenges David Fox (RSC), Paul Edwards (Scicate Ltd), Joe Sweeney (UoHuddersfield), Tim Gallagher (UoBristol)
  • 2. What is a “National Compound Collection”? An in silico structural database; a tangible collection of novel low-mid range MW entities Comprises a wide diversity of untapped structural types Searchable/filterable/data linked to source (synthesis) UK PhD theses – published resource Support for all “molecule-dependent” activities E.g. Bioscience – new “hits” or leads, tools to support validation of new targets/pathways Expansion of ‘druggable’ space New IP; enable UK competitive edge
  • 3. What has driven this project? On-going drug discovery initiatives/collections David Fox/RSC ; MRCT; Dundee-led 3D Fragment consortium; IMI Lead Factory; NIH’s Accelerating Medicines Partnership IP: major barrier around physical samples PhD theses – largely “IP-free” RSC’s ChemSpider – “in need of a community” The mood has changed “Open innovation” model of industrial R&D Demonstrating “impact” provides a key driver Opportunity to realize UK taxpayer's role in chemistry research to provide competitive edge
  • 4. 1. What are we doing now? RSC-sponsored pilot study; Feb to July ‘14 Define data extraction/deposition methodology Demonstrate additional value of academic collection - build communities 15 university partners + British Library Structural data deposited to ChemSpider; linked to validated experimental protocols New and under-exploited structural classes Enriched in 3-D and chiral molecules Numerous end-users; bioscience as initial focus
  • 5. 2. What are we doing now? Pilot collection of 60k; make widely available; maximise structure variation Industry and academic bioscience partners Assess diversity/uniqueness of “structure space” In silico binding activity against a variety of important drug targets Enable re-synthesis for validation Energise broader-based communities Plan and then deliver full, national scale activity
  • 6. Where can this go to in the future? Two components: “legacy” and “going forward” Engage universities, end-users, funders Link to e.g. CROs, compound curators, etc Define a financial sustainable but “open” mechanism to support transition to national level Challenges and opportunities Facilitate translation from virtual to REAL collection Support breadth of potential user groups/sectors How “open” can/should access be? Broader European collaborative opportunity?
  • 7. REAL COLLECTION <10K? Promiscuity screening In silico filters Compound re-synthesis and enrichment of hit series Screening collection Compound collation & curation Compound plating & distribution UK NCC TANGIBLE COLLECTION ACADEMIC THESES Wide Engagement End-users/CROs, Funders, RSC Compare to other collection to provide evidence base In silico filters Promiscuity screening Where did we start?
  • 8. REAL COLLECTION <10K? Promiscuity screening In silico filters Compound re-synthesis and enrichment of hit series Screening collection Don’t filter Leave to end-user Compound collation & curation Compound plating & distribution UK NCC TANGIBLE COLLECTION ACADEMIC THESES Wide Engagement End-users/CROs, Funders, RSC Compare to other collection to provide evidence base In silico filters Promiscuity screening Where are we now?
  • 9. New targets New materials Promiscuity screening Screening by industrial and academic end-users (bioscience, formulation) New agrochemicals New pharmaceuticals New formulations NEW business opportunities Academia-industry Collaborations New academic interactions Where could we go to? UK NCC TANGIBLE COLLECTION RE-SYNTHESIS Real collection CRO-based Compound collation, curation, plating and distribution NEW ACADEMIC THESES
  • 10. NIH - Accelerating Medicines Partnership • Launched 4 Feb 2014 • NIH, 10 biopharma companies and 8 non-profit organisations • Aims to transform the current model for developing new diagnostic and treatments by jointly identifying and validating promising biological targets • Initial focus on four disease areas: – Alzheimer’s disease – type 2 diabetes – autoimmune disorders of rheumatoid arthritis and systemic lupus erythematosus (lupus)