An Artificial Intelligence capable of designing medicines from scratch

LUCA  14 December, 2018

The applications of AI in the pharmaceutical world are well known. But did you know Artificial Intelligence can also help create new medicines?

The applications of AI that many people know of though, focus more on the diagnosis than on the treatment options. In particular, the applications of pharmaceuticals are unknown to the greater public. 

The objective of this investigation about medicines is to find therapeutic solutions for diseases for which there is no cure found yet. We are talking about diseases like cancer, genetic diseases, and autoimmune disorders, neurologic or infectious diseases. 

This year the Pharmaceutical school of UNC Eshelman, part of the University of North Carolina, presented in the Science Advances Magazine a revolutionary system based on AI  that allows for the acceleration of the creation of new medicines.

The ReLeaSE system bases itself on the use of two neural networks that have a teacher and student relationship. The teacher knows the “sintax” and the “linguistic rules” of the vocabulary of the chemical structures (for more than 2 million molecules that are biologically active). The process is similar to learning a foreign language. When a student has learned the molecular alphabet and the rules of the language, he can create new “words” or molecules. Once created, he presents them to the teacher, for evaluation.  In this final step, he approves or disapproves each molecule, depending on its characteristics and if it has the desired effect. By working with the teacher, the student learns over time and makes better proposals each time for new molecules that can be useful as new medicines.

ReLeaSE is a powerful innovation for virtual screening, the computational method used by the pharmaceutical industry to identify viable new drugs. Current techniques only allow working with known chemical products. However, ReLeaSE allows you to create and evaluate new molecules from scratch. It is like going from having to choose a dish from the menu, to having a large store of products and a chef to create for you whichever dish you want. Thus, molecules with personalized physical properties (such as their melting point and solubility in water) can be generated; and new compounds with inhibitory activity against an enzyme associated with leukemia for example, can be designed. 

The pharmaceutical industry needs new approaches to shorten the time between the creation of new drugs and the clinical trials that follow. This is where Artificial Intelligence comes to the rescue, to reduce this long and painful process.

These algorithms, that are capable of designing new molecules that are immediately patentable, with specific biological activities and optimal safety profiles, are an excellent solution for this problem, and excellent news for the industry and those suffering from these long illnesses. 

Don’t miss out on a single post. Subscribe to LUCA Data Speaks.

You can also follow us on TwitterYouTube and LinkedIn

Leave a Reply

Your email address will not be published. Required fields are marked *