ChEMBL

ChEMBL is a database that contains information on bioactive drug-like compounds and is used to evaluate the relationship between molecular structure and pharmacological profiles, including drug toxicity prediction.

Papers using ChEMBL (3)

What Molecular Structure Cannot Tell Us: A Taxonomy of Explainability Gaps in GNN-Based Drug Toxicity Prediction2026Substructure-Atom Cross Attention for Molecular Representation Learning2022 · 2 citesRep3Net: An Approach Exploiting Multimodal Representation for Molecular Bioactivity Prediction2025