ArticleChemical research in toxicology2026
Leveraging Consensus Docking Approaches for Human Mitochondrial Complexes I and III.
Article in Chemical research in toxicology, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Although recent progress has been made, structure-based methods such as molecular docking are still underexplored in the context of toxicity prediction. These approaches offer added value, particularly in addressing challenges such as activity cliffs─i.e., caused by stereoisomerism─that are difficult to capture by conventional Quantitative Structure-Activity Relationship (QSAR) methods. In this study, we investigated the ability of docking scoring functions and protein-ligand interaction fingerprints to rank the potential hazard of compounds targeting the human mitochondrial complexes I and III (CI, NADH:ubiquinone oxidoreductase and CIII, cytochrome bc
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