About this poster
Peptides offer clear advantages as a therapeutic modality, but drug-like properties often require non-natural amino acids, whose computational handling remains a major challenge. This poster presents iPeptides, IRBM’s in-house Python toolkit that operates directly on the molecular chemical graph, treating natural and non-natural residues with the same rigor. Its extensible design connects HELM sequence notation to atomistic 3D models and integrates combinatorial enumeration of imported monomer libraries, machine-learning-based prioritization, and downstream modeling, including cross-link and cycle-size optimization. The result is a unified framework for systematically exploring peptide chemical space across diverse design challenges. Download the poster to explore the workflow in detail.
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iPeptides Peptide 3D Modeling QSAR poster, code 26020