BiopharmaTrend.com

Computer-aided drug design (CADD) is a central part of so-called “rational drug design”, pioneered in the last century by companies like Vertex. Over the last decades, CADD had great influence on the way new therapeutics are discovered, however, it also showed limitations due to modest accuracy of computational tools.  

The majority of software tools used for computational chemistry and biology rely on molecular mechanics -- a simplified representation of molecules, essentially reducing them down to “balls and sticks”: atoms and bonds between them. In this way it is easier to compute, but accuracy suffers greatly.

In order to gain adequate accuracy, one has to account for the electronic behavior of atoms and molecules, i.e. consider subatomic particles -- electrons and protons. This is what quantum mechanical (QM) methods are all about -- and the theory is not new, dating back to the early decades of the 20th century.  

The previous year was rich in discussions and events one way or another related to potential applications of artificial intelligence (AI) advances for the benefit of drug discovery and development.

(Note: For the sake of simplicity, the term “AI” will be applied herein interchangeably with terms like “machine learning” (ML), “deep learning” (DL), “neural networks” (NN) etc., although conceptually, those terms are quite different in meaning. The term AI describes a field of computer science studying how to make a computer intelligent at doing something, while terms like ”machine learning”, “deep learning”, and “neural networks” relate to algorithms and methods by which it can be achieved.).

Without a doubt, the area of artificial intelligence (AI) has been a sensation lately -- judging by the amount of hype around this topic. But the hype is not a guarantee of a real breakthrough, which is defined by facts and measurable achievements, not just loud statements.

The fact is, however, AI-driven systems managed to learn chess at a champion level in just 4 hours, and beat human champions in Jeopardy, and Go -- we all know that. And Facebook can recognize faces in a blurry photo where you are hanging out with a bunch of friends -- not worse than you (human) can do. You can try and see it for yourself anytime -- it works!