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Author

H. Kumar

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Aug 2026

Systematic Benchmarking of AI-Based Molecular Generation Models for Structure-Based Drug Design

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. · 0 citations

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