Work

Physicochemical rule-embedded generative modeling for constrained peptide therapeutics

Year: 2026

Type: review

Abstract: Constrained peptides couple covalent topology, stereochemistry, three-dimensional structure, conformational dynamics and developability. We review physicochemical rule embedding across chemical-language, target-conditioned structural, geometric, atom-bond, ensemble and property-guided generative models, distinguishing generated molecular objects from downstream inference and predictions from prospective evidence. We identify limitations in chemical coverage, applicability, uncertainty and pipeline attribution, and routes towards identity-preserving, environment-aware and experimentally calibrated design.

Source: npj Drug Discovery.

DOI: 10.1038/s44386-026-00090-1

Authors: Yuzhou Wang, Dongsheng Cao, Xiangzheng Fu, Xiangxiang Zeng, Xiaojun Yao

Institutions: Hunan University, Central South University, Shenzhen University of Advanced Technology, Macao Polytechnic University

Language: English

Topic: Computational Drug Discovery Methods

Subfield: Computational Theory and Mathematics

Field: Computer Science

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $2,990

Funders: National Natural Science Foundation of China, National Science and Technology Major Project