AI in Drug Discovery

AI in Drug Discovery

Biopharmaceutical companies and scientists are working on discovery and development that applies artificial intelligence (AI) techniques by using small-molecule drug discovery combined and meta-bolic disease therapies, machine learning along with the participation of candidates.

In April of this year, the German biotechnology company Evotec announced a phase 1 clinical trial on a new anticancer molecule. The candidate was created in partnership with Exscientia, a company based in Oxford, UK, that applies artificial intelligence (AI) techniques to small-molecule drug discovery.

Exscientia is just one of many companies founded in the past decade around AI-based strategies for drug discovery and development and has raised substantial funding in order to develop tools that will accelerate the identification of small-molecule drug candidates. Others such as Recursion Pharmaceuticals, which recently raised $436 million in its beginning stage, is generating vast amounts of bespoke data on cellular behavior by using AI to reveal biological insights that could inform the discovery. Roche subsidiary Genentech is using an AI system from GNS Healthcare in Cambridge, Massachusetts, to help drive the multinational company’s search for cancer treatments. Most sizeable biopharma players have similar collaborations or internal programs.

In 2020, Exscientia announced a drug candidate with Sumitomo Dainippon Pharma in Osaka, Japan, then later raised $100 million Series C funding. That drug, a selective serotonin reuptake inhibitor (SSRI) designed to treat obsessive compulsive disorder (OCD), and the oncology drug are the first two molecules designed with the help of AI to enter clinical trials, Exscientia claims. The company has also formed drug discovery partnerships with Bristol Myers Squibb (BMS), Sanofi, Bayer, GlaxoSmithKline, Roche and the University of Oxford (Table 2), and is building its own pipeline.

Without the technology today, it might have taken the traditional discovery process 4–5 years to come up with a drug candidate—an A2 receptor antagonist designed to help T cells fight solid tumor was found in 8 months by harnessing Exscientia’s ‘Centaur Chemist’ AI design platform. This system can computationally sort through and compare various properties of millions of potential small molecules, looking for 10 or 20 to synthesize, test and optimize in lab experiments before selecting the eventual drug candidate for clinical trials.

If collaborative efforts of the techniques are successful, AI and machine learning will offer a quicker, cheaper and more effective drug discovery.


Company Date Headline
Schrödinger February 2020 Drug discovery software company closes $232 million IPO backed by Bill Gates and David Shaw.
Insitro May 2020 Insitro raises $143 million in Series B funding, to help drive its machine learning-based drug discovery approaches further.
AbCellera May 2020 AbCellera raises $105 million in Series B funding round to expand its antibody drug discovery platform.
Relay Therapeutics July 2020 Relay Therapeutics, which focuses on understanding protein motion to design drug candidates, closed a $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 Recursion Pharmaceuticals, which is applying machine learning to cellular imaging data, raises $239 million in Series D financing 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 have raised $318 million in Series C round for start-up XtalPi, which is applying quantum physics with AI to discover drug candidates.
AbCellera December 2020 AbCellera closes its IPO at $556 million.
Cellarity February 2021 ACellarity raised $123 million in Series B funding for its drug discovery approach based on modulating cellular behaviors
Valo Health March 2021 Valo Health, 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 Insitro raises $400 million in Series C financing led by Canada Pension Plan Investment Board.
Exscientia March 2021 Exscientia completed $100 million Series C financing, with investors including Evotec, Bristol Myers Squibb and GT Healthcare.
Recursion Pharmaceuticals April 2021 Recursion completes $436 million IPO.
Exscientia April 2021 Exscientia secured an additional $225 million in a series D round led by SoftBank Vision Fund 2.