computational-chemistry
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Antares Therapeutics
Antares Therapeutics is a Boston-based biotechnology company that discovers small-molecule precision medicines against historically 'undruggable' targets in cancer and other serious diseases. Spun out of Scorpion Therapeutics in June 2025 with $177 million in Series A financing, Antares combines proprietary compound libraries, next-generation mass spectrometry, chemical proteomics, and machine-learning-driven computational chemistry to find new binding pockets on proteins - such as transcription factors - that were long considered impossible to drug. Its lead program is slated to enter the clinic in 2026, and the company signed a collaboration worth up to $1.9 billion with Novartis in mid-2026.
Scorpion Therapeutics
Scorpion Therapeutics was a Boston-based, clinical-stage precision oncology company built to advance what it called "Precision Oncology 2.0" - pairing cancer biology, computational chemistry, medicinal chemistry and genomics to design small-molecule drugs against cancer targets that had resisted earlier approaches. Founded in 2020 by a group of prominent scientists and biotech operators, it raised more than $440 million and built a pipeline of mutant-selective inhibitors, most notably the PI3K-alpha inhibitor STX-478 and a franchise of fourth-generation EGFR inhibitors. In January 2025 Eli Lilly agreed to acquire the company and its PI3K-alpha program in a deal worth up to $2.5 billion, while Scorpion's remaining pipeline and staff were spun into a new independent company, Antares Therapeutics.
QC Ware Corp.
QC Ware is a Palo Alto-based enterprise software company that builds quantum and quantum-inspired tools for hard scientific problems. Founded in 2014 by veterans of NASA Ames, it started as a hardware-agnostic quantum cloud platform (Forge) and evolved into Promethium, a GPU-accelerated quantum chemistry SaaS that runs density functional theory calculations on molecules up to thousands of atoms, claiming speeds 10 to 100 times faster than legacy tools. The company also runs Q2B, the largest annual practical quantum computing conference, and counts Goldman Sachs, Airbus, BMW and Covestro among its collaborators and investors.
Haojun Jia
Haojun Jia is the co-founder and CEO of Deep Principle, an AI-for-science startup building AI scientists that discover new materials and chemical reactions. He hatched the idea while finishing a physical chemistry PhD at MIT, where his research paired high-throughput quantum chemistry with machine learning to design catalysts. Deep Principle's platform - marketed as ReactiveAI and now the agentic tool Agent Mira - fuses deep learning with first-principles physics to compress the time and cost of materials R&D. The company has raised roughly $28 million across two rounds from investors including GL Ventures, Linear Capital, Vertex Ventures, and funds backed by Lenovo and Baidu. Jia was named to the Forbes 30 Under 30 Asia 2025 list in Healthcare & Science.
Alterome Therapeutics, Inc
Alterome Therapeutics is a San Diego-based clinical-stage biopharmaceutical company building next-generation small molecule cancer drugs aimed at specific oncogenic mutations. Using its Kraken platform - a structure-guided, machine-learning approach to drug design - Alterome has advanced two precision oncology programs into the clinic: ALTA2618, an AKT1 E17K mutation-selective inhibitor, and ALTA3263, a KRAS-selective inhibitor covering roughly 90% of KRAS mutations including G12V and G12D.
DeepCure
DeepCure is a Boston-based biotech that uses AI, physics-based simulation, and automated robotic chemistry to design novel small-molecule drugs for hard-to-treat immune and inflammatory diseases. Founded in 2018 by MIT Media Lab researchers, the company pairs deep learning with a proprietary chemical database of up to 10^18 synthesizable compounds and an in-house automated wet lab, aiming to turn AI-generated molecules into real, testable, first-in-class therapies.
MOMA Therapeutics
MOMA Therapeutics is a Cambridge, Massachusetts biotech building precision small-molecule medicines against 'molecular machines' - the highly dynamic, shape-shifting enzymes (ATPases, GTPases and related proteins) that power cellular processes and underlie cancer and other diseases. Spun out of Third Rock Ventures in 2020 by four academic leaders in protein biophysics and structural biology, MOMA's proprietary KNOMATIC platform fuses deep structural insight, advanced hit-finding (fragment and DNA-encoded library screening) and machine-learning-driven lead optimization to drug targets long considered intractable. The company has raised about $236M, advanced its first oncology program into the clinic, and partnered with Roche and Bayer.
Han Lim
Han Lim is the Chief Business Officer of DeepCure, a Boston-based company building an end-to-end automated platform for small molecule drug discovery that pairs AI with a virtual library of a quintillion synthesizable compounds, robotic synthesis, and automated assays. A physician-scientist by training, he holds a medical degree from the University of Queensland, a PhD from the University of Cambridge, and did postdoctoral physics research at MIT before spending roughly a decade on the UC Berkeley faculty running a lab in systems biology and bioengineering. He helped build the first generation of AI drug discovery companies as Chief Business Officer at Atomwise, where he launched the internal pipeline, raised $168M across two rounds, and signed partners including Eli Lilly and Charles River Laboratories. He now leads business development, portfolio planning, and corporate strategy at DeepCure.
Richard Law
Richard Law is the Chief Business Officer of HAYA Therapeutics, the Lausanne- and San Diego-based biotech decoding the 'dark genome' to build RNA-guided medicines that reprogram disease-driving cell states. A computational chemist turned dealmaker with a Oxford PhD in molecular biophysics and an Imperial MBA, he spent over a decade at Evotec, then steered Exscientia through its 2021 Nasdaq IPO, marquee pharma partnerships, and 2024 merger with Recursion before joining HAYA in March 2025 to drive its partnering strategy and growth.
Fathom Therapeutics
Fathom Therapeutics (formerly Atommap) is a New York and Boston based biotech building Microcosmos, a drug-design engine that fuses quantum chemistry and AI to simulate how proteins actually move inside living cells. By modeling motion instead of static snapshots - reportedly up to 10,000x faster than conventional simulation - the company hunts for the fleeting binding pockets that make 'undruggable' targets druggable, then designs small molecules, degraders, and molecular glues against them. In April 2026 it raised a $47M oversubscribed Series A led by Sutter Hill Ventures.
Inductive Bio
Inductive Bio is a New York-based AI company building a machine learning platform that predicts how small-molecule drugs will behave in the body before they are ever synthesized. By training models on a pre-competitive data consortium shared across biopharma teams, its Beacon models, Compass software, and Indy chemistry assistant help medicinal chemists nominate better development candidates faster - reducing the costly 'whack-a-mole' of balancing potency against ADMET properties in preclinical drug discovery.
Huafeng Xu
Huafeng Xu is the founder and CEO of Fathom Therapeutics (formerly AtomMap), a New York drug-design company that simulates protein motion at atomic resolution to design small molecules that work inside living cells. A computational chemist with 25+ years and 10,000+ citations, Xu spent 12 years at D. E. Shaw Research building the free-energy and molecular-dynamics methods now standard across pharma, then served as CTO of Silicon Therapeutics and Roivant Discovery before launching his own company. In April 2026 Fathom closed an oversubscribed $47M Series A led by Sutter Hill Ventures to scale its Microcosmos engine.
Jung Choi
Jung Choi is the President and CEO of Alterome Therapeutics, a clinical-stage precision oncology company pioneering mutation-specific cancer drugs. With over 20 years in biopharmaceutical leadership - spanning Gilead Sciences, InterMune, Chimerix, and Global Blood Therapeutics where he led a $5.4B Pfizer acquisition - Choi brought deal-making, strategy, and operational depth to Alterome when he was appointed CEO in April 2025. Under his leadership, Alterome has advanced two first-in-class inhibitors into Phase 1/1b trials targeting KRAS and AKT1 E17K oncogenic drivers, backed by $231M in total funding including a $132M Series B.
Carly Taylor
Carly Taylor is a data scientist, ML engineer, and Field CTO for Gaming at Databricks who blends computational chemistry roots with cutting-edge machine learning to transform how the gaming industry understands player behavior. As founder of Rebel Data Science and creator of the Taylor on Tech newsletter, she advocates fiercely for diversity in data science while holding two ML patents and a track record that includes reducing player churn by 17% at Activision.