ACCELERATING DRUG DISCOVERY

This major multi-centre project is a collaboration amongst several groups based in higher education institutions within Scotland. The initiative harnesses chemistry and biology resources throughout Scotland and beyond in order to accelerate preclinical drug discovery, by using the latest translational cheminformatics methods. At its core is intelligent in silico matching of chemical structures with proteins that are potential disease targets. The project brings together rich, but previously isolated, resources in drug research in academic institutions in Scotland and beyond. It aims to provide an accessible central resource that allows chemists and biologists to boost their current drug discovery research efforts. The project achieves this by encouraging chemists to upload structures and biologists to upload targets and both parties to initiate advanced in silico screening and hit identification at the touch of a button.

Role of Scottish Bioinformatics Forum

The SBF provided introductions between the project team and key players in informatics in Scotland and brought in potential new partners. In addition, the SBF identified and funded a research assistant from the National e-Science Centre to create the portal database that was critical to getting the project started and to provide the database support

The SBF also provided funding of £3,000 to employ and train three undergraduate students in bioinformatics methods relating to molecular modelling. The students’ role was to populate the database with chemical structures collected from the lab books and PhD theses of academics and students. They also ensured that physical samples of these structures exist, so that immediate assay validation can be performed for matches identified in silico. Incorporating these libraries into the database created a unique resource for drug discovery and gave the project critical mass to begin offering its services to the wider community.

Outcome

Support from the Scottish Bioinformatics Forum ensured that this resource was put in place quickly, which meant that the project staff were able to give practical demonstrations of their translational cheminformatics expertise when visiting potential collaborators in other countries. The creation of the database has ensured that the project collaborators’ expertise in medicinal chemistry is being used to initiate collaborations between biologists and chemists and thereby generate a pipeline of commercially-focussed drug discovery opportunities. The establishment of the chemical structures database has also brought the benefits of bioinformatics to researchers with no previous experience of bioinformatics, and encouraged their involvement.