Artificial intelligence may change the rules of the drug development game

Artificial intelligence algorithms can be used to specifically design active ingredients that have the same effects as natural substances but have a simpler structure

Recently, scientists from the Swiss Federal Institute of Technology in Zurich (ETH) published an article in the journal Advanced Science on how to use artificial intelligence (AI) to develop new drugs based on natural examples

Natural substances are an important source of innovative drugs

The use of natural substances for drug design is an effective way to develop modern innovative drugs

The target molecules of natural substances are potential drug targets

Artificial intelligence algorithm narrows the range of protein targets

The researchers chose Marinopyrrole A, a bispyrrole compound extracted from marine Streptomyces, to verify their artificial intelligence algorithm

Based on pattern matching, the researchers identified eight human receptors and enzymes that bacterial molecules can attach to.

Looking for alternatives that have the same effect but are simpler

Due to the relatively complex structure of many natural substances, laboratory synthesis is difficult and expensive

In order to determine the synthetic route, this program has a catalog containing more than 200 starting materials, 25,000 commercially available chemical building blocks, and 58 established reaction schemes

Also taking Marinopyrrole A as an example, the program found 802 suitable molecules based on 334 different basic structures

The researchers then examined the most promising molecules in detail

Designing molecular structures will become easier

In fact, the integrated method proposed by Professor Schneider and his team combines automated, rule-based molecular construction with machine learning and experimental verification in the rapid design, manufacturing, testing, and analysis cycle

It is worth noting that with the help of ETH Zurich's artificial intelligence methods, people can find alternatives to existing drugs that are equally effective but based on different structures

But this has also led to more intense debates: On the one hand, to what extent can artificial intelligence systematically circumvent drug patent protection? On the other hand, can the molecules of "creative" artificial intelligence design be patented? With the further improvement of this method in the future, the pharmaceutical industry will have to adjust its research strategy to adapt to the new rules of the game