Artificial intelligence system designs drugs from scratch

The system is called Reinforcement Learning for Structural Evolution, known as ReLeaSE, and is an algorithm and computer program that comprises two neural networks which can be thought of as a teacher and a student. The teacher knows the syntax and linguistic rules behind the vocabulary of chemical structures for about 1.7 million known biologically active molecules. By working with the teacher, the student learns over time and becomes better at proposing molecules that are likely to be useful as new medicines. The University has applied for a patent for the technology, and the team published a proof-of-concept study in the journal Science Advances last week. "If we compare this process to learning a language, then after the student learns the molecular alphabet and the rules of the language, they can create new'words,' or molecules," said Tropsha.