Artificial Intelligence in Drug Discovery: An overview

According to Markets and Markets, the global AI drug discovery market is projected to reach $ 1,434 million by 2024 from $ 259 million in 2019, at a CAGR of 40.8% during the forecast period 2019–2024.

This growth of the AI drug discovery market is primarily driven by factors such as

• the continuously growing number of cross-industry collaborations and partnerships (Roche, GSK, Novartis, Takeda, AstraZeneca, Pfizer, Bayer and AI),
• the increasing need to control drug discovery and development costs and reduce the overall time taken in this process (cancer drugs have overall success rate of 5.1%  and the overall success rate of all other drugs that enter Phase 1 clinical trials and ultimately reaching FDA approval is 11,9%, in a "traditional not AI" process that takes 10 to 15 years (!) and $2.6 billion (!) to bring a drug to market),
• the rising adoption of cloud-based applications and services (Microsoft, Google, and AWS are collaborating with pharma firms to develop drugs fast and cheaply with AI and Cloud Computing),
• and the impending patent expiry of blockbuster drugs (The top 15 blockbuster patent expirations coming this decade).

Always according to Markets and Markets, the prominent players in the global AI in drug discovery market are:

• IBM Corporation (US) ("Drug development in a year? IBM bets on AI, robotics to ramp up molecule research"),
• Microsoft (US) ("UCB taps Microsoft to accelerate drug discovery, clinical trials"),
• Google (US) ("Google AI challenges Big Pharma in drug discovery"),
• NVIDIA Corporation (US) ("NVIDIA-powered solutions enable pharmaceutical companies to improve analysis, efficiency, and scalability"),
• Atomwise, Inc. (US) ("Atomwise raises $123 million to accelerate drug discovery with AI"),
• Deep Genomics (Canada) ("Deep Genomics raises $180 million to automate drug discovery"),
• Cloud Pharmaceuticals (US) ("GSK collaborates on AI-driven drug design with Cloud Pharmaceuticals"),
• Insilico Medicine (US) ("Tech-enabled drug discovery startup Insilico Medicine lands $225 million"),
• BenevolentAI (UK) ("AI (by Benevolentai) Identifies New Drug Combo for Aggressive Childhood Brain Cancer"),
• Exscientia (UK), ("Exscientia signs $1.2bn AI drug discovery deal with BMS"),
• Cyclica (Canada), ("Cyclica raises $23 million to accelerate drug discovery with AI"),
• BIOAGE (US) ("BioAge Makes A Big Bet on Amgen Drug To Target Muscle Aging"),
• Numerate (US) ("Why Drug Designers Will Be At A Disadvantage Without AI"),
• NuMedii (US) ("NuMedii, Inc. Announces Pharmaceutical Discovery Collaboration For Ulcerative Colitis"),
• Envisagenics (US) ("Envisagenics Raises Series A Financing to Scale Its AI-powered RNA Splicing Drug Discovery Platform"),
• twoXAR (US) (on May 4, 2021 twoXAR, Inc. announced that the company will rebrand as Aria Pharmaceuticals),
• OWKIN, Inc. (US) ("Owkin Enters Into Agreement to Build Innovative Methods With the Potential to Enhance AI-Enabled External Control Arms" and on September 21, 2021 the RACE AI study conducted by Gustave Roussy and Owkin showed that AI (on digitised pathology slides) can classify patients with localised breast cancer between high risk and low risk of metastatic relapse in the next five years),
• XtalPi (US) ("AI drug miner Google-backed XtalPi strikes gold with $400M infusion, its 2nd VC megaround in a year"),
• Verge Genomics (US) ("Lilly and Verge Genomics partner to use AI for drug development") and
• BERG LLC (US) ("BERG taps supercomputer to speed AI discovery of COVID-19 drugs").

Moreover, based on the application the AI drug discovery market is segmented into:

• neurodegenerative diseases (For more: "Artificial intelligence and machine learning-aided drug discovery in central nervous system diseases: State-of-the-arts and future directions"),
• immuno-oncology (For more: "Artificial intelligence and digital pathology: Opportunities and implications for immuno-oncology"),
• cardiovascular disease (For more "Artificial-Intelligence-Enhanced Mobile System for Cardiovascular Health Management"),
• metabolic diseases and other applications (For more: "SkinBug: an artificial intelligence approach to predict human skin microbiome-mediated metabolism of biotics and xenobiotics" and "Artificial Intelligence for Diabetes Management and Decision Support: Literature Review").

Among these segments, neurodegenerative diseases (depression, bipolar disorder, schizophrenia, Alzheimer's disease, Parkinson's disease, Amyotrophic lateral sclerosis, Friedreich ataxia, Huntington's disease etc) form the fastest-growing application segment, with the highest CAGR during the forecast period.

For example, BioXcel Therapeutics, Inc. (Nasdaq: BTAI) is a clinical-stage company utilising AI drug discovery approaches in neuroscience and immuno-oncology and has an emerging drug named BXCL501, that is an orally dissolving thin film formulation of dexmedetomidine, a selective alpha-2a receptor agonist for the treatment of agitation associated with neuropsychiatric disorders (Via Finance Yahoo).

BioXcel Therapeutics has observed anti-agitation results in multiple clinical studies with BXCL501 including: SERENITY I for schizophrenia related agitation, SERENITY II for bipolar disorder related agitation and TRANQUILITY for dementia related agitation.

Accordingly, BXCL501 has been granted Breakthrough Therapy designation for the acute treatment of agitation associated with dementia and Fast Track designation for the acute treatment of agitation associated with schizophrenia, bipolar disorders and dementia. Moreover, BioXcel recently received acceptance of its New Drug Application for BXCL501 for the acute treatment of agitation associated with schizophrenia and bipolar disorders. The safety and efficacy of BXCL501 has not been established.

Always regarding AI Drug Discovery and neurodegenerative diseases, on September 2, 2021 a new newly signed agreement was announced between Insilico Medicine (an AI-driven drug discovery company based in Hong Kong) and 4B Technologies a biopharmaceutical company specialising in nervous system disorders in Suzhou, China.

But, let's go back to AI Drug Discovery startups.

On April 2021 a review ("Tapping into the drug discovery potential of AI") was published on Nature by Neil Savage (a science and technology writer in Lowell Massachusetts), highlighting plentiful financing and multiple pharma partnerships.

In particular, some selected and recent (2020-2021) financings of companies applying AI in drug discovery (via Nature) are:

• Schrödinger (February 2020): closes $232 million IPO backed by Bill Gates and David Shaw.
• Insitro (May 2020): raises $143 million in Series B funding, to help drive its ML-based drug discovery approaches.
• AbCellera (May 2020): raises $105 million in Series B funding round to expand its antibody drug discovery platform.
• Relay Therapeutics (July 2020): which focuses on understanding protein motion to design drug candidates, closes $400 million IPO.
• Atomwise (August 2020): Sanabil Investments co-leads $123 million Series B funding round for Atomwise to support the development of its molecule identification software.
• Recursion Pharmaceuticals (September 2020): which is applying ML to cellular imaging data, raises $239 million in Series D financing round led by Bayer’s investment department Leaps. Other investors include Casdin Capital, Samsara BioCapital, Baillie Gifford and Lux Capital.
• XtalPi (September 2020): more than a dozen investment companies raise $318 million in Series C round for start-up XtalPi, which is applying quantum physics with AI to discover drug candidates.
• AbCellera (December 2020): closes its IPO at $556 million.
• Cellarity (February 2021): raises $123 million in Series B funding for its drug discovery approach based on modulating cellular behaviours.
• Valo Health (March 2021): which is developing its Opal computational drug discovery and development platform, raises $110 million to add to its $190 million raised in January 2021 for its Series B funding round.
• Insitro (March 2021): raises $400 million in Series C financing led by Canada Pension Plan Investment Board.
• Exscientia (March 2021): completes $100 million Series C financing, with investors including Evotec, Bristol Myers Squibb and GT Healthcare.
• Recursion Pharmaceuticals (April 2021): completes $436 million IPO.
• Exscientia (April 2021): secures additional $225 million in a series D round led by SoftBank Vision Fund 2.

Finally, Clinical Trials Arena (https://www.clinicaltrialsarena.com/) ("Five AI-enhanced clinical trial start-ups to watch in 2021", Last Updated August 16th 2021) profiles some of the most exciting AI start-ups aiming to improve various aspects of clinical trials:

• Owkin: is a French AI start-up founded in 2016 headquartered in New York, that with its AI platform connects data scientists, clinicians, academic researchers and pharmaceutical companies, to help pharma companies discover new drugs and biomarkers by optimising clinical trials and quickly identifying patient populations of interest. Owkin has raised a total of $74.1M in funding and has a post-money valuation in the range of $100M to $500M as of July 1, 2020.
• Unlearn.AI: is a San Francisco startup founded in 2017 that claims to be the first to create ‘digital twins’ to populate intelligent control arms in clinical studies. A digital twin is a longitudinal, computationally generated clinical record that describes what would have happened if a specific patient received a placebo. For now, the company is focusing its DiGenesis ML platform on Alzheimer’s disease and multiple sclerosis – diseases with few or no effective treatment options. Unlearn.AI has raised a total of $15M in funding
• Deep Lens: founded in 2017 is a startup harnessing AI to match the right patient with the right trial at the right time by using Deep Lens’s free toolset – Virtual Imaging for Pathology Education and Research (VIPER). Deep Lens has raised a total of $17.2M in funding over 2 rounds and has a post-money valuation in the range of $50M to $100M as of April 8, 2019.
• AiCure: is a New York-based AI and advanced data analytics company that uses AI to understand how patients will respond to treatment and provides real-time monitoring of patient dosing and behaviour, with the aim of facilitating smaller, faster trials and improving the predictability of study timelines, reducing costs and accelerating timelines through remote patient engagement and assessments, including measuring digital biomarkers. AiCure has raised a total of $52.8M in funding over 4 rounds and has a post-money valuation in the range of $100M to $500M as of November 8, 2019.
• VeriSIM Life: is San Francisco biotech startup that its platform (BIOiSIM) enables AI-driven bio-simulations that de-risk drug research and development decisions by predicting the clinical value of investigational drugs before they have started human trials, so you can eliminate the need to test drugs on animals. Like Unlearn.AI, Verisim plans to create digital twins at some point in the future. VeriSIM Life has raised a total of $6.4M in funding over 2 rounds.

“In science the credit goes to the man who convinces the world, not to the man to whom the idea first occurs.” – Sir William Osler

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