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)

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

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

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

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

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?

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?

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?

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

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)