This work introduces TCRTSdesign, a framework that concurrently generates novel TCR sequences with specific binding capabilities to target pMHC molecules and predicts the full-atom structures of the TCR-pMHC complex, while optimizing their binding affinity.
Yang Xiao, Yu Zhao, Fandi Wu et al.· Proceedings of the 32nd ACM...· 0 citations
Generative artificial intelligence (AI) holds transformative potential for drug discovery, yet existing architectures typically operate in open loops without experimental feedback. Here we introduce rapid compound directed optimization (RCDO), a closed-loop reinforcement learning framework that accelerates the optimiza...
Han Wang, Dehua Lu, Weiping Lyu et al.· bioRxiv· 0 citations
Designing functional T cell receptors (TCRs) for a given peptide presented by MHC (pMHC) is an emerging yet highly challenging problem in computational immunology. While recent approaches have achieved initial progress, they face two major limitations: (1) the lack of structural information from TCR–pMHC complexes in t...
Yang Xiao, Yu Zhao, Fandi Wu et al.· Proceedings of the 32nd ACM...· 0 citations
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