Standing on the Shoulders of Giants: The Art & Science of Machine Learning & AI for Drug Discovery & Repurposing

In Pharmaboardroom, Daniel Piekarz, SVP Healthcare and Life Sciences at DataArt, explores how machine learning and artificial intelligence can play into drug repurposing, potentially providing solutions to the most pressing healthcare concerns of today, including the COVID-19 pandemic.

«Drug repurposing, also known as drug reprofiling, reusing, repositioning, and rediscovery, builds on available data and has become an increasingly popular alternate development strategy, offering substantial benefits in both efficiency and cost reduction.»

«However, traditional methods used for drug repurposing research are insufficient — often too computationally expensive, and not scalable enough to meet modern challenges. Pharmaceutical companies are still sending validated drug-like structures to organic chemists to synthesize.»

«We’ve seen a growing potential for technologies such as artificial intelligence (AI) and machine learning (ML), which have been introduced to automate segments of the process involved in drug repurposing, to reduce costs, minimize errors as well as speed up the results. The application of AI and ML enables large-scale screening of compound libraries to identify potential therapeutic opportunities with less adverse reactions.

The implications are significant given that machine learning in fact learns about the domain and is well-positioned to handle the complexities, sieving through billions of molecules to identify patterns and chemical structures. With the enormous impact of subtle changes to drug molecules, AI can be used to digitize such changes and see the difference driven by a human scientist.»

«The pandemic of SARS-CoV-2 taught us that we must be ready to react fast. The standard approaches have capitulated in the face of a new virus, though AI-based methods have not yet provided impressive insights relating to SARS-CoV-2. AI-augmented drug repurposing must be developed further to become the front-line weapon in a war with the emergent hazards. There are a plethora of AI approaches to drug repurposing, and the one used in our research is a prospective candidate for finding key drugs in our fight against SARS-CoV-2.»

Original article can be found here.

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