Chemical space is vast, with an estimated 1065 stable molecules accessible with a molecular weight below 850. Designing new drugs that bind to a specified protein target requires finding the best molecule in this vast chemical space. Exploration of this space by direct enumeration and evaluation is prohibitively costly. Rather, one benefits from employing optimization techniques. The novel “inverse design” method used by Quantum Cures, can search much more efficiently. Inverse design uses “reverse engineering” methods to solve the problem of going from a set of desired properties back to realistic chemical structures and material morphologies that may have these properties. The result is a set of drug “candidate” molecule structures, ranked by how well they bind to the target protein, and how likely they are to be good drugs.
The process of finding a new drug against a chosen target for a particular disease usually involves an expensive, often trial and error approach. Using high throughput screening (HTS), a lot of chemical compounds need to be tested in the lab. These compounds then need to be cross-screened against related targets where they may prove to be toxic or harmful. This process is often too expensive and time consuming for disease research related to conditions where the economic potential is limited. A new, more accurate, and less expensive way of identifying likely drug molecules is critical to making orphan, rare and neglected disease cures possible. Finding the right candidates, and reducing the cost, time and risk of lab testing are key. Advances in “in silico” or computer drug discovery have held promise in reducing risk and creating economically feasible efforts. One approach, called “docking” has had mediocre results, identifying relevant molecules up to 30% of the time. Quantum Cures’ approach, called Inverse Design, is a revolutionary drug discovery platform accurate near 90% of the time and has shown exceptional sensitivity, limiting cross-screening costs. This kind of drug discovery can identify highly qualified drug candidates at much lower cost and in a much shortened timeline. Inverse Design, combined with donated computer resources, changes the game for preventing, treating and curing orphan, rare and neglected diseases.