A Clear Example of AI Value For Drug Discovery Has Arrived

by Andrii Buvailo, PhD          Biopharma insight / Featured Research

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Topics: AI & Digital   
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With all the hot discussions (for instance, here, here, here and here) going on right now among medicinal chemists, pharmaceutical researchers, and data scientists as to what artificial intelligence (AI) means for the future of drug discovery, the life science world has divided into “AI-believers”, “AI-atheists”, and “AI-agnostics”.

It is useless to repeat what has been many times said about successes of AI in areas like natural language processing, image processing, pattern recognition and self-driving cars (here is the summary), but few of us knew if those sort of results (or any meaningful results at all) could possibly be achieved with such complex systems as biological organisms… Finally, however, a hint of hope arrived.   

Just came across a fresh publication in Molecular Informatics which pushes the limits in understanding the kind of things that AI can really do already today for the medicinal chemistry and drug discovery. And it sounds cool indeed.

In their paper titled De Novo Design Of Bioactive Small Molecules By Artificial Intelligence, authors explained how they had trained AI-model, gained new bioactive molecules out of it, and then tested the molecules against targets in hybrid reporter gene assays to confirm 1 selective nM activity lead and a back-up, both new to the chemical record.

A brief summary of how they did it was provided in by , I am just copying the text here:

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Topics: AI & Digital   

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