/tools/GGAP-CPI

GGAP-CPI

gu-yaowen/GGAP-CPI

8 stars0 forksJupyter NotebookAdded February 4, 2026
summary

GGAP-CPI is a tool designed for predicting compound-protein interactions while addressing challenges such as activity cliffs in bioactivity data. It includes a comprehensive dataset and model for assessing binding affinities, making it useful for virtual drug screening applications.

description

Mitigating Activity Cliff-induced Discrepancies in Deep Learning of Compound-Protein Interaction

topics

activity-cliffcompound-protein-interactiongraph-neural-networkprotein-ligand-bindingvirtual-screening

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