The consortium have a publication in Drug Discovery Today which summarises the inital work of the group, the selection of the foundation library and design of the assessment tool 3DFIT.
Chris Swain (Cambridge Med Chem Consulting) has evaluated the 3DFrag foundation library.
An overview of how the profiles are generated can be found at: http://www.cambridgemedchemconsulting.com/resources/hit_identification/fragment_collection_profiles.html
A summary of the physicochemical profiles of the various libraries can be viewed through the following link: http://www.cambridgemedchemconsulting.com/resources/hit_identification/FragmentLibraryProfiles.html
The 3D Fragment library has now grown to >220 compounds through the addition of new compounds from consortium member synthesis
Dr Justin Bower, Head of Chemistry at the Beatson Institute for Cancer Research gave a presentation at the Cambridge Healthtech Institute’s Eighth Annual Fragment-Based Drug Discovery Conference held in San Diego.
According to the Practical Fragments blog this was an excellent talk and very well received. Well done Justin!
3DFIT (3D Fragment Idea Tool) is now available. This is a bespoke computational assement tool developed by consortium members. Compounds can be evaluated via our website to calculate and view various parameters. Feedback will consist of a three dimensional shape assessment and a summary profile for all submitted compounds including:
Heavy Atom Count (HAC)
Total Polar Surface Area
Hyrogen Bond Donor and Acceptor Count
Functionality Flag highlighting motifs that could be problematic
Shape relationships to the consortium fragment library is also available.
This package of information will aid the prioritisation of targets for synthesis to develop a generic fragment library with good overall diversity.
If you are interested in using 3DFIT to assess compounds or would like more information about working with the consortium, please contact Andy Morley for further details.
The Paterson Institute for Cancer Research have joined the 3D Fragment Consortium increasing membership to 9 institutes. Dr Allan Jordan will be the key contact
3DFrag Ideas Tool to be available shortly
3D Frag and Dial-a-Molecule one day workshop meeting confirmed.
In collaboration with the ‘Dial-a-Molecule’ EPSRC Grand Challenge Network and SMSDrug.net, on 5 February 2013 the 3D Fragment Consortium will host a workshop meeting at which the opportunities and benefits for academic synthetic chemists will be presented. In particular, the workshop will discuss:
- how class-leading academic synthesis can be used in a drug discovery context
- the key features of fragment libraries, and their relevance to cutting-edge research groups
- the tools available to enable synthetic chemists to make contributions to the drug discovery process
- constructing an inclusive network of med chem-facing academic chemists
- funding possibilities
- how to deal with IP issues
The workshop will be restricted to 40 delegates; presentations will be given by MRC Tech, Dr. Paul Brennan (Structural Genomics Consortium), Prof. Gregory Challis (University of Warwick) and Dr. Stuart Conway (University of Oxford). In addition to the presentations, there will be three sessions of issue-focused facilitated discussion, during which a strategy for forming and progressing a synthetic consortium will be created. The key deliverable of the event will be the creation of a blueprint for successful collaborations between academic chemists and drug-hunting organizations.
Those interested in participating should reister through the attached link:
3D Fragment consortium has entered into a collaboration with SureChem to analyse their comprehensive Patent Chemistry Database. SureChem will provide the consortium access to a filtered set of structures which have been selected using agreed parameters. The consortium will use specific algorithms to fragment the data set and output file will be carefully analysed. This will identify compounds for synthesis that will grow and complement the recently built foundation library. This is a fantastic data set for the consortium to use and will bring significant value to the project.
For more information about the SureChem suite of patent chemistry products, please go to www.surechem.com.