Neopep: Reinforcement Learning From Machine-Learned Force Field Energy for Non-Canonical Peptide Structure Prediction
Peptide therapeutics occupy a compelling middle ground between small molecules and larger proteins, and in practice, most approved peptide drugs incorporate non-canonical amino acids (ncAAs) or other non-peptidic chemistries to elicit improved physiochemical properties (Yaseen Khan et al. (2026)). The chemical space of known ncAAs numbers in the thousands, yet current state-of-theart…
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