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.
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.
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.