Healthcare & Life Sciences / Drug R&D Tech
Best AI-Derived Small Molecule Drugs Companies
What is AI-Derived Small Molecule Drugs?
The AI-derived small molecule drugs market leverages AI and machine learning to discover and develop novel small molecule therapeutics. Companies in this market combine physics-based AI algorithms, deep learning models, and generative AI with experimental validation to enable target identification, virtual screening, and lead optimization. Proprietary platforms integrate computational approaches with traditional drug discovery methods to accelerate timelines, reduce costs, and address previously undruggable targets. The market serves pharmaceutical and biotechnology companies seeking to improve clinical success rates through more selective and efficacious compounds, with participants ranging from pure-play AI drug discovery companies to traditional pharmaceutical companies adopting AI-driven approaches.
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Top AI-Derived Small Molecule Drugs Companies

United States / Founded Year: 1990
Schrodinger (NASDAQ: SDGR) specializes in computational software for molecular discovery and design within the pharmaceutical and materials research sectors. The company offers a suite of solutions for drug discovery, materials science applications, and molecular simulations to facilitate research and development. Schrodinger's platform serves a diverse range of industries, including biotechnology, pharmaceuticals, and materials science. It was founded in 1990 and is based in New York, New York.
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Insilico Medicine focuses on artificial intelligence in drug discovery and development. The company provides artificial intelligence platforms for multi-omics target discovery, deep biology analysis, automated drug design, and predicting outcomes in clinical trials. The technologies are intended to assist in the process of discovering and developing new medications for various diseases. It was founded in 2014 and is based in New Territories, Hong Kong.
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United States / Founded Year: 0000
Recursion integrates biology, chemistry, automation, data science, and engineering to support drug discovery. The company has a platform for drug discovery and development, utilizing large biological and chemical datasets to profile genes and compounds, and conducts wet lab experiments. Recursion serves the biopharmaceutical sector with its technology and data analysis capabilities. It was founded in 2013 and is based in Salt Lake City, Utah.
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Aitia operates as a biotechnology company. It utilizes causal artificial intelligence (AI), multi-omic patient data, and Gemini Digital Twins to study the biological mechanisms of diseases in the oncology and neurodegenerative disease sectors. The company aims to create computational representations of diseases to assist in the development of therapies. It was founded in 2000 and is based in Somerville, Massachusetts.
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Aqemia focuses on transforming the drug discovery process. The company offers technology that combines quantum-inspired physics and machine learning to scale the drug discovery process, generating a rapidly growing pipeline of new drug candidates. It primarily sells to the pharmaceutical industry. It was founded in 2019 and is based in Paris, France.
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United States / Founded Year: 0000
Atomwise develops machine learning-based discovery engines and uses artificial intelligence (AI)-based neural networks to help discover new medicines. It predicts drug candidates for pharmaceutical companies, start-ups, and research institutions and designs drugs using computational drug design. It was formerly known as Chematria. The company was founded in 2012 and is based in San Francisco, California.
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United States / Founded Year: 0000
Genesis Therapeutics uses its artificial intelligence (AI) platform, Genesis Exploration of molecular space (GEMS), for drug discovery, focusing on processes from hit identification to lead optimization and candidate selection for synthesis and testing. The company serves the biotechnology sector with collaborations and internal programs in drug development. It was founded in 2019 and is based in Burlingame, California.
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Healx focused on drug discovery in the healthcare sector. The company specializes in developing treatments for rare diseases by leveraging artificial intelligence and drug development expertise. Healx was formerly known as Healx3. It was founded in 2014 and is based in Cambridge, United Kingdom.
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Iktos specializes in artificial intelligence and robotics applied to medicinal chemistry and new drug design within the pharmaceutical industry. The company provides generative AI solutions for the design of small molecules, AI-driven retrosynthesis, and automated synthesis and testing processes, which are intended to support the drug discovery process. Iktos primarily serves the pharmaceutical and biotechnology sectors, offering SaaS platforms and engaging in collaborations to aid drug development. It was founded in 2016 and is based in Paris, France.
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United States / Founded Year: 0000
Monte Rosa Therapeutics (Nasdaq: GLUE) serves as a clinical-stage biotechnology company that focuses on developing targeted protein degradation therapies for serious diseases. The company specializes in creating molecular glue degraders (MGDs) that leverage the body's natural mechanisms. Monte Rosa's QuEEN discovery engine integrates artificial intelligence, chemistry, and biology to design MGDs that can address proteins previously considered undruggable, with applications in oncology, autoimmune, and inflammatory diseases. It was founded in 2018 and is based in Boston, Massachusetts.
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United Kingdom / Founded Year: 0000
Relation Therapeutics focuses on drug discovery. The company combines machine learning and biological data to understand diseases and discover new therapeutics. Its main service involves using machine learning to understand the relationships between genes, proteins, and drugs and a system to integrate active learning at every step of drug discovery. It was founded in 2020 and is based in London, United Kingdom.
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United States / Founded Year: 0000
Relay Therapeutics is a clinical-stage precision medicines company focused on the drug discovery process. The company uses information about protein motion to guide the development of therapies, employing computational techniques and experimental approaches in structural biology, biophysics, chemistry, and biology. It was founded in 2016 and is based in Cambridge, Massachusetts.
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ReviR Therapeutics focuses on the healthcare and biotechnology sectors. The company's main offerings include the development of novel medicines to treat human diseases, using technologies such as artificial intelligence and RNA biology. It was founded in 2021 and is based in Shenzhen, China.
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Variational AI is a company focused on drug discovery utilizing generative AI within the biopharmaceutical sector. The company offers Enki, a platform that generates novel drug-like small molecules based on user-defined therapeutic product profiles (TPP) without requiring prior data. Variational AI primarily serves the biopharmaceutical industry, collaborating with partners to develop new therapeutics. It was founded in 2019 and is based in Vancouver, Canada.
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United States / Founded Year: 0000
Verge Genomics is a biotechnology company that focuses on developing life-saving treatments for neurodegenerative diseases using an advanced artificial intelligence-powered drug discovery platform. The company's main offerings include identifying therapeutic gene targets and predicting effective drugs through the analysis of patient genomes, gene expression, and epigenomics. Verge Genomics primarily serves the healthcare sector, particularly in the development of drugs for conditions like ALS, Parkinson's Disease, and Alzheimer's Disease. It was founded in 2015 and is based in South San Francisco, California.
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Our Methodology
The ESP matrix leverages data and analyst insight to identify and rank leading private-market companies in a given technology landscape.
What is AI-Derived Small Molecule Drugs?
The AI-derived small molecule drugs market leverages AI and machine learning to discover and develop novel small molecule therapeutics. Companies in this market combine physics-based AI algorithms, deep learning models, and generative AI with experimental validation to enable target identification, virtual screening, and lead optimization. Proprietary platforms integrate computational approaches with traditional drug discovery methods to accelerate timelines, reduce costs, and address previously undruggable targets. The market serves pharmaceutical and biotechnology companies seeking to improve clinical success rates through more selective and efficacious compounds, with participants ranging from pure-play AI drug discovery companies to traditional pharmaceutical companies adopting AI-driven approaches.
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