Insilico Medicine

In 2011, Alex Zhavoronkov published an article in the journal PLOS ONE with Dr. Charles Cantor, previously director of the Human Genome Project at the Department of Energy (DOE) and founder of Sequenom on the International Aging Research Portfolio (IARP), establishing a public data set tracking government research funding and outcomes. This work formed the basis for an artificial intelligence (AI) pharmacological analysis platform.

Zhavoronkov assertedly founded Insilico Medicine in 2014 as an alternative to animal testing for research and development programs in the pharmaceutical industry, using AI and deep-learning techniques to analyze how a compound will affect cells and what drugs can be used to treat the cells in addition to possible side effects. Through its Pharma.AI division, the company provides machine learning services to different pharmaceutical, biotechnology, and skin care companies.

The company has multiple collaborations in the applications of next-generation artificial intelligence technologies such as the generative adversarial networks (GANs) and reinforcement learning to the generation of novel molecular structures with desired properties. In 2016, Insilico published an algorithm that it called the "Insilico Pathway Activation Network Decomposition Analysis" or "iPANDA" algorithm, asserted to allow researchers "to quickly and efficiently analyze signaling and metabolic pathway perturbation states using gene expression data". A 2015 papers in Nature Communications described the iPANDA dimensionality reduction algorithm. In conjunction with Alan Aspuru-Guzik's group at Harvard, they published a journal article about an improved GAN architecture for molecular generation which combines GANs, reinforcement learning, and a differentiable neural computer.

In 2017, Insilico was named one of the Top five AI companies by NVIDIA for its potential for social impact. Insilico has R&D resources in Belgium, Russia, and the UK and hires talent through hackathons and other local competitions. By mid-2017, Insilico had raised $8.26 million in funding from investors including Deep Knowledge Ventures, JHU A-Level Capital, Jim Mellon, and Juvenescence. In 2019 it raised another $37 million from Fidelity Investments, Eight Roads Ventures, Qiming Venture Partners, WuXi AppTec, Baidu, Sinovation, Lilly Asia Ventures, Pavilion Capital, BOLD Capital, and other investors.

The company "focused exclusively on drug discovery until 2019 when it began developing its own therapeutics". In January 2021, Insilico entered into a partnership with Fosun Pharma, to facilitate entry into the Chinese market. Later in 2021 after developing a novel preclinical candidate molecule for a novel target, the company announced a $255 million series C round from Warburg Pincus, Sequoia Capital, Orbimed, Mirae Asset Financial Group, and over 25 biotechnology, AI, and pharmaceutical investors. By mid-2021, it claimed to have nominated eight preclinical candidates. Another $60 million in new Series D financing was raised in 2022. As of 2023 it was reported that over $400 million had been invested in the company. In 2023, Zhavoronkov stated that he "moved the company's R&D to China to capitalize on 'half a trillion dollars' worth of infrastructure and hundreds of thousands of scientists [provided by the government] to enable AI-designed drugs". In mid-2024, it was reported that the corporate headquarters had relocated to Boston, Massachusetts. In November 2024, Insilico was named one of the top 50 AI innovators by Fortune magazine, and in November 2025, it was named one of the 50 leading corporate institutions in biological science research for 2025 by the journal Nature. The company went public on the Hong Kong Stock Exchange in late 2025, raising nearly $293 million.

In March 2026, an agreement was signed with Eli Lilly for AI-driven drug discovery, valued at $2.75 billion, including an upfront payment of $115 million to Insilico. With this deal, Eli Lilly secured exclusive global rights to manufacture and market a range of oral therapies developed using Insilico’s AI. The two companies have been partners since 2025.

International operations

In addition to its operations based in the United States, including its headquarters in Boston, Massachusetts, and in New York, at The Cure by Deerfield, and previous headquarters in Baltimore, Maryland, Insilico has facilities and ties with governmental and private institutions in various other countries. As of September 2024, it was reported that the company had "350 people spread across Cambridge, San Francisco, New York, Montreal, Abu Dhabi, Hong Kong, Taiwan, and mainland China".

Canada

Insilico Medicine Canada Inc. launched its Montreal R&D center in June 2022, and held a formal inauguration event for the center in November 2023. The entity has maintained ties with the Canadian government and government-funded agencies since its inception.

Hong Kong

Insilico maintains facilities in Pak Shek Kok, Hong Kong in Hong Kong Science Park near the Chinese University of Hong Kong. InSilico Medicine Hong Kong Limited, was founded as a subsidiary in 2019, within the Hong Kong Science and Technology Parks Corporation (HKSTP) ecosystem. The company is listed in HKSTP's company directory. In September 2025, the Hong Kong Investment Corporation (HKIC), a patient-capital institution wholly owned by the Hong Kong SAR Government, highlighted an investment and strategic partnership relationship with Insilico.

Russia

In 2016, the company's Russian subsidiary, Insilico LLC, became a resident of the biomedical cluster of the Skolkovo Project. Insilico reported that it had fully disposed of the subsidiary by October 2022. Zhavoronkov emphasized the infrastructural and organizational support provided by the innovation center.