New computational tool for structure-based drug design

Research lead

Many human tumours express indoleamine 2,3-dioxygenase (IDO), an enzyme which prevents the body from mounting an immune response to the tumour mediates an immune-escape in several cancer types.

Now researchers in the Molecular Modelling group at the Swiss Institute of Bioinformatics (SIB) and Benoît J. Van den Eynde's group at the Ludwig Institute for Cancer Research Ltd (LICR) in Brussels, have developed an approach to generating new IDO inhibitors by computer-assisted structure-based drug design.

The docking algorithm EADock, used for this project, has been developed over the past eight years by the Molecular Modelling Group. This algorithm will soon be made available to the scientific community worldwide.

The scientists say they have had a high success rate, with fifty per cent of the molecules designed in silico proving to be active IDO inhibitors in vitro.

Olivier Michielin, Assistant Member at the Lausanne Branch of LICR and leader of the SIB Swiss Institute of Bioinformatics Molecular Modelling group, said, “This is a satisfactory proof of principle showing that computational techniques can produce very effective inhibitors for specific cancer targets with high yield. This is very encouraging for future drug development in the academic environment."