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: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.
By Yifan Zhao, Lang Qin, Jintai Chen
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.
By Yitian Wang, Fanmeng Wang, Angxiao Yue, Wentao Guo, Yaning Cui, Hongteng Xu
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.
By Kelvin P. Idanwekhai, Enes Kelestemur, Benjamin Strickland, Matthew Hart, Steini Davidsson, Angelos Angelopoulos, Ron Alterovitz, Marcello DeLuca, Alexander Tropsha
arXiv:2609.00189v1 Announce Type: new
Abstract: Goal-directed optimization is essential for steering molecular generators to propose candidates with desired properties. However, it is often implement...
By Shiyun Wa, Yifei Wang, Anna G. Green, Simone Sciabola, Ye Wang
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.
By Junming Zhang, Siyu Yi, Wei Ju, Zhonghui Gu