By combining Fujitsu’s proprietary high-speed, quantum-inspired computing technology with PeptiDream’s advanced knowledge and wealth of experimental data in unique peptides, the companies seek to develop revolutionary in silico drug discovery technology.
This technology, applied to the field of peptide drug discovery offers researchers the chance to dramatically accelerate the search for drug candidate compounds through improved efficiency.
At present, the most widely distributed drugs are small-molecule drugs, which have the advantages, as oral drugs, of being relatively cost-effective and easy to develop.
On the other hand, because their selectivity toward the target is low, they have the disadvantage of acting on off-target areas, making them prone to causing side-effects. In contrast, antibody drugs, which are large-molecule drugs, are costly, but because they are highly selective cause relatively few side-effects.
Peptide therapeutics, which have a molecular weight in between small-molecule drugs and antibody drugs, combine the advantages of low-cost with relatively few side effects.
The drug discovery process for peptides involves extracting thousands of candidates from a starting point of several trillions of candidate compounds, and then further whittling that number down to several tens of candidates.
This search process requires an iterative process in which, in addition to “dry” experiments that can be simulated with computers, there are “wet” experiments performed in the lab.
Ordinarily, this process takes anywhere from a few months to a few years. In the process of narrowing down candidate compounds, it remains important to have an understanding of a molecule’s stable conformation. In an analysis using a conventional computer, however, getting information on the stable conformation of one compound would take several days.
“In searching and optimizing unique peptides, it is very important to have an understanding of a peptide’s stable conformation in water and its stable conformation when the peptide interacts with a protein. In analyses using conventional computers, even at their fastest, these calculations took several days. We are very pleased to collaborate with Fujitsu and its Digital Annealer on the potential for reducing the time required for these calculations to a fraction of what is required today. Through this collaboration, we would like to substantially improve the efficiency of the unique peptide search process and contribute even further to the creation of innovative new drugs”, said EVP Keiichi Masuya, Ph.D, PeptiDream.
For more info, Click here