A web portal for the European Lead Factory

presentation · 5 years ago
by Tim Dudgeon (ChemAxon)
Consultancy

The European Lead Factory is a EU led initiative (supported by the Innovative Medicines Initiative) involving pharmaceutical companies, academic organisations, contract research organisations and public bodies to collaborate on early-stage drug discovery. Part of this initiative is to generate a Joint European Compound Collection (JECC) that can be used for screening. Initially 300,000 compounds were supplied by the pharmaceutical members, but this is being supplemented by a further 200,000 compounds from libraries that will be synthesised as part of this project.

ChemAxon's role in this project has been to create a web portal for submission of proposals for these libraries. The idea is to crowd source these libraries, with submissions coming from the public as well as members of the ELF consortium. This web portal has been built by ChemAxon consultancy, and is hosted and managed by ChemAxon. Once a library proposal is submitted its molecular properties and scores for novelty are calculated and presented so that the library can be assessed for synthesis by a panel of experts from the ELF. The library proposal follows a number of defined workflows, which can ultimately result in it being synthesised and the compounds added to the JECC.

One key aspect of the portal is an assessment of novelty, one part of which is performing a similarity search for the compounds in the proposed library against a reference set of 12 million purchasable or patented compounds. To achieve this tools in the Discovery toolkit were significantly enhanced so that very fast in-memory similarity searches could be performed, resulting in multiple orders of magnitude improved performance.

The web portal has been accepting submissions from the public since the beginning of 2014, and can be found at https://elf.chemaxon.com/elf/loginPage?0

Open slides in pdf