Prostate cancer progression is accompanied by dynamic remodeling of malignant cell states, whose metastatic potential and regulatory programs remain poorly defined. Here, we integrated single-cell, spatial, bulk transcriptomic, epigenomic, and experimental data to characterize malignant cell state transitions and ident...
Si-Jia Wu, Jiang-Peng Wei, Xiao-Rui Shi et al.· bioRxiv· 0 citations
A novel method named Perturbed Flow Matching (PFM), which significantly reduces sampling steps by leveraging a Flow Matching framework and introduces a unique perturbed conditional probability path design that incorporates pocket binding site information and atom type-coordinate coupled information to enhance molecular...
A state-aware functional classifier (SAFC) is developed that integrates molecular dynamics derived receptor ensembles, ensemble docking and protein ligand interaction graphs that provides dynamics-aware functional activity rankings for generated molecules that were partly complementary to docking, drug-likeness and syn...
H. Kumar, Zheng-Xiao Yang, Yankai Yu et al.· bioRxiv· 0 citations
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