TCR Modeling
End-to-end solutions for accurate structure-based TCR modeling
The complexity of TCRs requires a modern solution to an age old problem
T-cell receptors (TCRs) are at the heart of the adaptive immune response, making them prime targets for developing powerful T-cell immunotherapies for cancer and other diseases. However, the intricate and diverse nature of TCRs presents significant challenges in drug discovery, including issues with target specificity, affinity, and off-target toxicity. Schrödinger’s TCR modeling solutions are designed to harness computational modeling to overcome the challenges of TCR variability, MHC restriction, and cross-reactivity from sequence to clinical candidate.
Benefit from proven principles of structure-based computational methods to enable precise, efficient TCR design
Improve Outcomes
Identify better quality candidates through simultaneous optimization of multiple parameters to facilitate more rapid testing and triaging of ideas
Cut costs
Lower protein optimization costs compared to traditional directed evolution wet lab protocols by running fewer cycles and assaying fewer variants
Save Time
Reduce time-to-results from months to weeks by discarding irrelevant mutations early, as well as quickly generating and iterating through new ideas and follow-up designs
Schrödinger’s TCR modeling solutions at a glance
The TCR challenge
Unlike antibodies, which target surface antigens, TCRs recognize short peptide fragments presented by major histocompatibility complex (MHC) molecules. This mechanism – the pMHC-TCR complex – introduces challenges in three key areas:
Modeling Complexity
The high sequence diversity, conformational flexibility, and specific binding angles of the TCR-MHC interface make accurate structure prediction difficult, particularly for the hypervariable Complementarity Determining Regions (CDRs).
Safety and Specificity
The risk of off-target toxicity and cross-reactivity due to unintended peptide binding is a constant threat, demanding reliable tools to predict and prevent these liabilities early.
Affinity Tuning
Designing an engineered TCR with optimal binding affinity that is potent enough to be effective but balanced enough to avoid triggering severe autoimmunity requires predictive precision.
Design high-quality biologics with Schrödinger’s cutting-edge software
BioLuminate
Modeling environment for biologics discovery
LiveDesign
Collaborative digital biologics design and discovery lab
Schedule a demo to discuss TCR modeling
Enable your T-cell receptor program with structure-based computational methods — contact us today to discuss how you can start using Schrödinger’s solutions.
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