A curated multi-endpoint drug-protein bioactivity dataset with construct-aware protein targets
Crate-DTI, a construct-aware dataset derived from the 1 July 2026 BindingDB export, with IC50, Ki, Kd and EC50 processed independently, supports endpoint-specific classification and regression while allowing users to select molecular representations, protein representations and evaluation splits.
Lina Abou-Abbas, Nour Mhanna, Hasan Bazzi et al.
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