Our Technology - Atomistic Insights

DeepPath significantly impacts pre-clinical drug discovery
Predict structures of protein complex
Explore protein binding modes
Generate Transition Pathway
Explore druggable transition states
Identify Binding Sites or Cryptic Pockets
Discover transient binding pockets
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.
Publications

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.