arXiv:2606. 12991v1 Announce Type: new Abstract: Cyclic peptides represent a promising class of therapeutic compounds in modern drug discovery, often offering improved stability and binding affinity.
arXiv:2602. 11189v2 Announce Type: replace-cross Abstract: Modeling peptide cyclization is critical for the virtual screening of candidate peptides with desirable physical and pharmaceutical properties.
Cyclic peptides are emerging as promising molecular scaffolds in drug discovery due to their high binding affinity and structural stability. However, extending generative models from linear to cyclic...
arXiv:2608. 19808v1 Announce Type: new Abstract: Cyclic peptides are emerging as promising molecular scaffolds in drug discovery due to their high binding affinity and structural stability.
arXiv:2606.27824v3 Announce Type: replace-cross Abstract: Therapeutic peptides are a promising drug modality, but their generation must satisfy multiple therapeutic constraints. We introduce BindSafe...
arXiv:2606. 14510v1 Announce Type: new Abstract: Macrocyclic peptides are promising therapeutic candidates for intracellular targets, but their design requires simultaneous control over non-natural monomer chemistry, ring topology, membrane permeability, and target binding.
arXiv:2604.18467v3 Announce Type: replace-cross Abstract: Motivation: Peptide-protein interactions (PepPIs) are central to cellular regulation and peptide therapeutics, but experimental characterizat...
arXiv:2606. 27824v1 Announce Type: cross Abstract: Peptides are a promising therapeutic modality that combine the chemical tunability of small molecules with the target specificity of macromolecular therapeutics.
arXiv:2607. 09998v1 Announce Type: new Abstract: Macrocyclic peptides are an increasingly important therapeutic modality, but existing computational methods for modeling their structures and properties are limited in scope and do not generalize well across the synthetically accessible chemical space.
arXiv:2608. 11483v1 Announce Type: new Abstract: Hit-to-lead optimization requires iterative design of hit analogs across competing potency, selectivity, physicochemical, pharmacokinetic, safety, and synthetic constraints.
arXiv:2607. 21561v1 Announce Type: new Abstract: Molecular property prediction from structure often uses a single representative conformation, even though many molecules exist as conformational ensembles in solution.
arXiv:2606. 01220v1 Announce Type: cross Abstract: Generating molecules that simultaneously satisfy drug-like properties and conform to the 3D structure of a target protein is a core challenge in structure-based drug design (SBDD).
arXiv:2607. 09039v1 Announce Type: new Abstract: The ability to generate variable-length proteins is crucial in protein design, where the optimal length is often unknown and tightly coupled to designability.