Designing target-specific bioactive molecules with actionable synthesis routes for the human proteome holds enormous potential for expanding therapeutic discovery, but remains a challenge. Existing target-aware generative models often depend on protein structures and generate molecules before assessing synthetic feasib...
This work proposes a Protein sequence–structure–function Consistency Design model empowered by Natural Language function description, dubbed ProtcdNl, which expands the protein design space and ensures alignment with function-aware framework, achieving the design of novel, diverse proteins with high functional fidelity...
Ming Yang, Xin Zheng, Yi Li et al.· Proceedings of the 32nd ACM...· 0 citations
Small molecules that modulate protein complexes have transformed cell biology and oncology, yet few chemical starting points exist to probe protein-protein interactions. To expand this space, we developed molecular COUPLrs, elaborated small molecules flanked by two cysteine-reactive warheads. Using CONNECT, an integrat...
Diane Yang, S. Harry, H. Chong et al.· Cancer Discovery· 0 citations
TTS-Design is proposed, a test-time compute scaling framework that enhances protein sequence design without retraining models or relying on larger training datasets, and can consistently improve sequence recovery and structural reliability across different backbone models, without retraining or increasing model size.
Zizhe Jin, Yi Zheng, Huan Yee Koh et al.· Proceedings of the Thirty-Fi...· 0 citations
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