thumbnail image
  • Home
  • Our Technology
  • …  
    • Home
    • Our Technology
  • Home
  • Our Technology
  • …  
    • Home
    • Our Technology
  • DeepPath:

    Physics Elegance Beats Brute Force

    Unlocking protein motions is the key to unlocking the next generation of medicines.

  • Where other tools stop, DeepPath starts

    Unlocking hidden binding sites through fast, physics-powered protein dynamics predictions

    Section image

    Traditional Simulations

    Take months to a year on a supercomputer to reveal only shallow binding sites and dynamic changes.

    Section image

    DeepPath

    Reveals cryptic binding sites and dynamic transitions in half a day on a single GPU.

    Section image

    AlphaFold & Other AI

    Provides only a single snapshot, missing the transient hidden sites that drive functional drug binding.

  • Pipeline

    We are actively looking for strategic partners to co-develop our assets.

     

    If you are interested, please do not hesitate to get in touch.

    Contact us

    To showcase the power of our technology, we are currently developing AI_01 and AI_02 for application in treating a wide range of inflammatory diseases.

     

     

     

     

     

     

     

     

     

     

     

  • FAQs

    Have more questions? We’ve got you covered.

    What does “physics-based” mean, and why is physics important?

    DeepPath integrates physical principles — such as atomic forces, thermodynamics, and molecular motion — into its machine learning framework. This allows the system to generate realistic, energetically valid protein movements, unlike purely data-driven models that often miss the underlying biophysical rules. Physics ensures our predictions are not just fast, but fundamentally sound.

    What makes DeepPath unique? Why can’t others do this?

    Our “secret sauce” lies in how we combine physics and AI. Many companies use AI, and others rely on pure physics simulations, but few can merge them efficiently. DeepPath’s active learning loop is trained on minimal data yet achieves simulation-level accuracy in hours, not months — something competitors struggle to match due to either speed, accuracy, or scalability limitations.

    Do you have validation data?

    Yes. We have validated DeepPath retrospectively against known crystal structures and prospective targets, showing its ability to recover cryptic pockets and dynamic transitions that other methods miss. We are currently expanding validation through partnerships and internal drug discovery efforts, and early results are highly promising.

    What kinds of diseases can DeepPath help address?

    DeepPath is disease-agnostic — it can be applied across oncology, inflammatory diseases, rare diseases, and beyond. Anywhere protein dynamics play a role, we can help uncover hidden binding sites and enable the design of first- or best-in-class therapeutics, opening doors to previously undruggable targets.

    How is DeepPath used in real drug discovery projects?

    We work both through partnerships and internal programs. In partnerships, DeepPath integrates into a partner’s discovery pipeline, helping identify novel pockets, prioritize compounds, and design smarter drugs. Internally, we are advancing proprietary programs toward preclinical development, aiming to generate licensing-ready or IND-stage assets.

  • Publications

    2025

    Pang YT., Kuo KM., Yang L., Gumbart JC. DeepPath: Overcoming data scarcity for protein transition pathway prediction using physics-based deep learning. bioRxiv 2025.02.27.640693; doi: https://doi.org/10.1101/2025.02.27.640693

    2022

    Coderc de Lacam EG, Blazhynska M, Chen H, Gumbart JC, Chipot C. When the Dust Has Settled: Calculation of Binding Affinities from First Principles for SARS-CoV-2 Variants with Quantitative Accuracy. J Chem Theory Comput. 2022 Oct 11;18(10):5890-5900. doi: 10.1021/acs.jctc.2c00604. Epub 2022 Sep 15. PMID: 36108303.

    Pavlova A, Bassit L, Cox BD, Korablyov M, Chipot C, Patel D, Lynch DL, Amblard F, Schinazi RF, Gumbart JC. The Mechanism of Action of Hepatitis B Virus Capsid Assembly Modulators Can Be Predicted from Binding to Early Assembly Intermediates. J Med Chem. 2022 Mar 24;65(6):4854-4864. doi: 10.1021/acs.jmedchem.1c02040. Epub 2022 Mar 15. PMID: 35290049; PMCID: PMC9026740.

    Fu H, Chen H, Blazhynska M, Goulard Coderc de Lacam E, Szczepaniak F, Pavlova A, Shao X, Gumbart JC, Dehez F, Roux B, Cai W, Chipot C. Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations. Nat Protoc. 2022 Apr;17(4):1114-1141. doi: 10.1038/s41596-021-00676-1. Epub 2022 Mar 11. PMID: 35277695; PMCID: PMC10082674.

    2021

    Wu R, Bakelar JW, Lundquist K, Zhang Z, Kuo KM, Ryoo D, Pang YT, Sun C, White T, Klose T, Jiang W, Gumbart JC, Noinaj N. Plasticity within the barrel domain of BamA mediates a hybrid-barrel mechanism by BAM. Nat Commun. 2021 Dec 8;12(1):7131. doi: 10.1038/s41467-021-27449-4. PMID: 34880256; PMCID: PMC8655018.

    Pavlova A, Zhang Z, Acharya A, Lynch DL, Pang YT, Mou Z, Parks JM, Chipot C, Gumbart JC. Machine Learning Reveals the Critical Interactions for SARS-CoV-2 Spike Protein Binding to ACE2. J Phys Chem Lett. 2021 Jun 17;12(23):5494-5502. doi: 10.1021/acs.jpclett.1c01494. Epub 2021 Jun 4. PMID: 34086459.

Cookie Use
We use cookies to ensure a smooth browsing experience. By continuing we assume you accept the use of cookies.
Learn More