Open access
Sep 2026
MMP2Mol: a matched molecular pairs-based framework for ligand-based de novo drug design
Abstract Designing target-relevant molecules is particularly difficult when only limited bioactivity data are available. We present MMP2Mol, a ligand-based generative framework that combines matched molecular pair (MMP) analysis with a pretrained chemical language model (CLM). MMP2Mol extracts target-specific structure...
De-Kun Chen, Hui Li, Jian-Wang Liu et al.
· Briefings in Bioinformatics · 0 citations