Five AI drug discovery companies you should know about

AI drug discovery companies

Artificial intelligence (AI) has taken the biotech industry by storm, allowing companies to speed up the drug discovery process while also making it more cost-effective. With so many companies in the industry now embracing the technology, we take a look at five of the top AI drug discovery companies. 

The COVID-19 pandemic revealed AI to be an essential tool in helping to find treatments and vaccines with greater speed and precision. Since then, there have been several drug discovery breakthroughs for AI within the biopharma industry, from helping to quickly and efficiently discover a new antibiotic called abaucin to combat a multi-drug resistant bacteria, to fully discovering and designing a drug that has entered clinical trials. 

Here are five AI drug discovery companies currently making great strides with their technology. 

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    Atomwise is leveraging the power of AI in an attempt to revolutionize small molecule drug discovery. The company wants to tackle the most challenging, seemingly impossible targets and streamline the drug discovery process to give drug developers more shots on goal.

    Atomwise’s approach to drug discovery shifts the mode of drug discovery away from serendipitous discovery and toward search based on structure, making the drug discovery process more rational, effective, and efficient. The company’s AtomNet platform incorporates deep learning for structure-based drug design, enabling the rapid, AI-powered search of its proprietary library of more than three trillion synthesizable compounds.

    In one of Atomwise’s biggest deals, the AI drug discovery company signed a strategic multi-target research collaboration with pharma giant Sanofi, that will leverage its AtomNet platform for computational discovery and research of up to five drug targets. 

    More recently, the company also announced the nomination of its first AI-driven development candidate, which is an orally bioavailable and allosteric TYK2 inhibitor. TYK2 is a key mediator in cytokine signaling pathways linked to a broad range of immune-mediated inflammatory conditions. By modulating the TYK2 pathway, the candidate has the potential to treat a wide range of autoimmune and autoinflammatory diseases, including inflammatory bowel disease, systemic lupus erythematosus, psoriasis, and psoriatic arthritis. Atomwise is now targeting IND submission in 2H 2024.


    Dutch startup Cradle uses generative AI to help biologists design improved proteins and accelerate research and development, making it easier, quicker, and more cost-effective to create bio-based products for both human and planetary health. The company’s AI models are trained on billions of protein sequences, as well as data generated in Cradle’s own wet lab.

    The company has already onboarded nine leading industry partners in the past year, including Janssen Research & Development, Novozymes, and Twist Bioscience. It is now working on more than 12 research and development projects focused on engineering a wide range of protein modalities, including enzymes, vaccines, peptides, and antibodies across a broad spectrum of desired protein properties, such as stability, expression, activity, binding affinity, and specificity. 

    In November 2023, Cradle raised $24 million in series A financing led by Index Ventures with participation from Kindred Capital. This funding round took the total raised by the AI drug discovery company to date to $33 million.


    Considered a pioneer in the field of AI within the biopharma industry, Exscientia is an AI-driven precision medicine company committed to discovering, designing, and developing the best possible drugs in the fastest and most effective manner using its AI technology. The company developed the first-ever functional precision oncology platform to successfully guide treatment selection and improve patient outcomes in a prospective interventional clinical study, as well as to progress AI-designed small molecules into the clinical setting.

    Exscientia’s most advanced candidate is called GTAEXS617, which is being tested in a phase 1/2 trial called ELUCIDATE for the treatment of advanced solid tumors, including head and neck, breast, non-small cell lung, among other cancers.

    The AI drug discovery company has entered into multiple partnerships, including standout deals with Sanofi and Merck. Exscientia’s partnership with Sanofi began in 2017, in which the two companies sealed a $273 million licensing deal focusing on the discovery of bispecific small molecule drugs for metabolic diseases. More recently, in 2022, Exscientia and Sanofi also agreed to a research and licensing agreement to develop up to 15 small molecule candidates across oncology and immunology. Meanwhile, just the other month, Exscientia announced a new $674 million deal with Merck, focused on the discovery of novel small molecule drug candidates across oncology, neuroinflammation, and immunology. 


    Based in Paris, Iktos is making use of AI technology for drug discovery and design, using it to rapidly identify small molecules that can become clinical candidates. By using AI, Iktos aims to speed up the drug discovery process while increasing the probability of success of drug candidates reaching clinical development. This approach has already been validated by Iktos through more than 50 academic and industrial collaborations, with pharmaceutical and biotech companies such as Janssen, Merck, Pfizer, Servier, Ono, and Teijin.

    The company has four primary products that foster productivity improvement in small molecule drug discovery. These are: DockAI (which combines docking with a state-of-the-art active learning methodology to improve efficiency); Makya (a ligand and structure-based de novo drug design platform); Spaya (a synthesis planning software); and Spaya API (a high throughput synthetic accessibility scoring tool for virtual molecule libraries). 

    In March 2023, the company announced that it had closed a €15.5 million ($16.4 million) series A financing round, enabling it to further develop its AI and drug discovery capabilities, expand its existing SaaS software offering, as well as launch Iktos Robotics – an end-to-end, drug discovery platform that combines AI and automation of chemical synthesis to significantly accelerate drug discovery timelines.

    Insilico Medicine 

    Insilico Medicine is intent on using AI for every step of pharmaceutical research and development, in an effort to significantly reduce the time and cost associated with bringing life-saving medicines to patients. To achieve this, the company connects biology, chemistry, and clinical trial analysis using next-generation AI systems. Its fully-integrated drug discovery suite, Pharma.AI, consists of PandaOmics (to discover and prioritize novel targets), Chemistry42 (to generate novel molecules), and InClinico (to design and predict clinical trials). 

    In June 2023, Insilico’s drug candidate, called INS018_055 – for the treatment of idiopathic pulmonary fibrosis – became the first entirely AI-discovered and AI-designed drug to enter a phase 2 clinical trial, representing an important milestone for the industry. The AI company also has two more drugs in clinical stages that have been partially generated by AI. One is for COVID-19, and the other is for solid tumors.

    It is worth mentioning, too, that in November 2022, Insilico signed a major collaboration deal with Sanofi, worth up to $1.2 billion. The agreement stated that Sanofi would leverage Insilico’s Pharma.AI to identify disease targets, generate new molecular data, and predict clinical trial results to advance drug candidates for up to six new targets.

    AI in drug discovery: Companies thrive as demand skyrockets

    According to Grand View Research, the global AI in drug discovery market size was valued at $1.1 billion in 2022, and is expected to expand at a compound annual growth rate (CAGR) of 29.6% from 2023 to 2030. The report states that the growing demand for the discovery and development of novel drug therapies and increasing manufacturing capacities of the life science industry are driving the demand for AI-empowered solutions in the drug discovery processes. 

    As this report suggests, AI for drug discovery is clearly a growing field within the biopharma industry. Inevitably, as it grows even larger, we will see more companies come to the forefront of the field, hoping to change the face of drug discovery – and also the biopharma industry as a whole – so that the entire drug development process can become faster, more consistent, more accurate, and more scalable.

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