3D Fragment Consortium Dr Andy Morley Project Manager.

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Presentation transcript:

3D Fragment Consortium Dr Andy Morley Project Manager

3D Fragment Consortium Aims: Design high quality fragment libraries & “lead-like” arrays for screening – Focus on “3D” scaffolds to complement existing fragment libraries Enable thorough tractability assessment of new targets Identify high quality hits for a broad range of target classes – Consortium aim to screen >40 targets/year – Ambition to make libraries available to those wishing to screen it Bring together a substantial intellectual and resource base of non- profit pharma and academic groups to share ideas: – Change the way the UK approaches the design & delivery of novel chemistry to initiate drug discovery & chemical biology projects – Maximise the impact of various chemistry functions to improve quality and efficiency of drug discovery Design/Make/Test/Analyse Cycles Website – 3DFrag.org3DFrag.org

Current Consortium Membership Structural Genomics Consortium University College London (Steve Ley)

Fragment Libraries vs Drug Fragments Fragments derived from marketed drugs have greater 3D shape component than most fragment screening libraries Current libraries have limited shape diversity (sp 2 rich aromatic scaffolds) sphere disc rod Ritchie and Macdonald - Drug Discovery Today., 2009, 14, pp Lovering et. al. Escape from Flatland: J. Med. Chem., 2009, 52, pp 6752–6756

Potentially Interesting Scaffolds All above scaffolds recently synthesised by UK academics All of potential interest to the consortium

3D Frag Challenge to D-a-M Collaborate Interact with 3D Frag to better understand their areas of interest Submit chemistry for Ideas Tool evaluation Submit fragments to library for testing Work with drug discovers to help improve overall “make” phase efficiency Challenges to Dial-a-Molecule 1. Efficiently generate novel 3D scaffolds to impact drug discovery 5. Ability to efficiently generate arrays using selected building blocks 6. Coupling of key substituents to maximise chemical space coverage 7. Persuade Tech Transfer Officiers to relax MTA requirements of Universities! 3. Efficient methods to generate diverse aryl-nonaryl bicycles 4. Useful functionalisation of some readily available scaffolds 2. Ability to derivitise any scaffold in any position with any functionality Increase number of occurrences where feasible