Author

Liying Zhang

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Open access Oct 2026

Interpretable machine learning framework for peptide lead optimization in ultralarge design spaces

PepOpt is an interpretable machine learning framework that unifies molecule-based and sequence-based peptide representations in linear models and exploits dynamic programming to efficiently explore ultralarge peptide spaces, accelerating the rational design of novel peptide therapeutics.

Yi-Xiang Mao, Rui-Bo Zhang, Robert P. Sheridan et al. · npj Drug Discovery · 0 citations

Jul 2026

Scalable and Generalizable Analog Design via Learning Medicinal Chemistry Intuition from Matched Molecular Pair Transformations.

This work introduces a novel approach to transform the concept of "how to design chemical analogs like a medicinal chemist" into a primary training objective for generative models by focusing on matched molecular pair transformations (MMPTs) as the fundamental unit of chemical modifications.

Hao‐Wei Pang, Peter Zhiping Zhang, Bo Pan et al. · Journal of Chemical Informat... · 0 citations