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In Silico

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[Interview] The Rise of Quantum Physics in Drug Discovery

   by Andrii Buvailo    119
[Interview] The Rise of Quantum Physics in Drug Discovery

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.  

Democratizing Artificial Intelligence For Pharmaceutical Research

   by Andrii Buvailo    1238
Democratizing Artificial Intelligence For Pharmaceutical Research

Over the last five years the interest of pharmaceutical professionals towards machine learning (ML) and artificial intelligence (AI) has measurably increased -- while only one “AI-related” research collaboration involving “big pharma” appeared in the news in 2013, the number of such events increased up to 21 in 2017 alone, involving some of the top pharma players like GSK, Sanofi, Abbvie, Genentech, etc.

How Big Pharma Adopts AI To Boost Drug Discovery

   by Andrii Buvailo    24007

(Last updated 08.10.2018)

The type of artificial intelligence (AI) which scares some of the greatest minds, like Elon Musk and Stephen Hawking, is called “general artificial intelligence” -- the one which can “think” pretty much like humans do, and which can quickly evolve into a dangerous “superintelligence”. There is a notion that it might be invented in the nearest decades, but today we are definitely not there yet. The AI which is making headlines these days is a “narrow artificial intelligence”, a limited type of machine “intelligence” able to solve only a specific task or a group of tasks. It can’t go anywhere beyond specifics of the problem for which it is designed, so apparently, it will not hurt anyone in the nearest time. But already now it can provide meaningful practical results on those narrow tasks, like natural language processing, image recognition, controlling self-driving cars, and helping develop new drugs more efficiently. With the ability to find hidden and unintuitive patterns in vast amounts of data in ways that no human can do, AI represents a considerable promise to transform many industries, including pharma and biotech.  

The “Why”, “How” and “When” of AI in Pharmaceutical Innovation

   by Andrii Buvailo    2455

(Edited version of this post originally appeared in Forbes)

“It is not the strongest of the species that survives, nor the most intelligent, but the one most adaptable to change” -- Leon C. Megginson

Last year brought about new hope and even more hype around the idea of applying artificial intelligence (AI) for “revolutionizing” drug discovery research -- via machines being able to “learn” chemistry and biology from vast amounts of experimental data to propose potent drug candidates, accurately predict their properties and possible toxicity risks. It is supposed to dramatically minimize failures in clinical trials -- saving R&D budgets, time, and most importantly, lives of patients.

Top 7 Trends In Pharmaceutical Research In 2018

   by Andrii Buvailo, Alfred Ajami    24955
Top 7 Trends In Pharmaceutical Research In 2018

Being under ever-increasing pressure to compete in a challenging economic and technological environment, pharmaceutical and biotech companies must continually innovate in their R&D programmes to stay ahead of the game.

External innovations come in different forms and originate in different places -- from university labs, to privately held venture capital-backed startups and contract research organizations (CROs). Let’s get to reviewing some of the most influential research trends which will be “hot” in 2018 and beyond, and summarize some of the key players driving innovations.