The University of Tokyo’s Research Centre for Advanced Science and Technology (RCAST), Fujitsu, and Kowa have announced that using IT-based drug discovery technologies, which entails computer-based virtual design and evaluation, they have successfully created new small molecule compounds that can inhibit cancer-causing “target proteins,” and that demonstrate promise against cancers that have shown resistance to existing drugs.
In order to link the results of this research to the creation of new drugs, Kowa intends to improve upon the small molecule compounds discovered through this research.
Fujitsu and RCAST began joint research on IT-based drug discovery in June 2011, with Kowa joining in July, conducting research projects around multiple drug discovery targets.
This particular joint research project began in December 2015, selecting a drug-resistant oncogenic protein as a drug discovery target. Fujitsu used IT-based drug discovery to design a small molecule compound that featured inhibitory activity, and then Kowa synthesized the compound and assessed its inhibitory activity in experiments. RCAST took on the role of providing information on drug discovery targets based from a medical perspective.
Fujitsu and Fujitsu Laboratories Ltd. additionally made repeated improvements to the IT-based drug discovery technologies during the course of the joint research project, increasing both accuracy and performance.
In this joint research, Fujitsu leveraged its proprietary technologies to provide Kowa with chemical structures with the anticipated effect of decreasing the activities of the target protein.
Specifically, Fujitsu incorporated drug candidate compound design technology and the drug discovery insights it has previously accumulated, and designed synthetic accessible small molecule compounds using computers.
Next, the binding affinity of each compound with the target protein is calculated to narrow down the selection using the M2BAR method, which is an improvement on high precision activity prediction technology. Fujitsu also took into consideration the results of high precision conformational analysis based on quantum mechanics.
Kowa synthesized the small molecule compounds designed by Fujitsu, and confirmed that some of the compounds demonstrated the inhibitory activity desired for drug candidates. Kowa subsequently synthesized multiple small molecule compounds sharing similar chemical structures, and confirmed that a series of the synthesized compounds also showed inhibitory activity.
Kowa is currently evaluating the complex structure of these compounds using X-ray crystallography, and plans to optimise the small molecule compounds obtained from this research to reflect the results to the discovery of new drugs.
Through this joint research project, RCAST, Fujitsu, and Kowa have succeeded in using IT-based drug discovery to create new small molecule compounds with inhibitory activity against cancer-causing target proteins, and may one day prove effective even against cancers that show resistance to existing drugs.