ArticleFuture medicinal chemistry2014
Docking to multiple pockets or ligand fields for screening, activity prediction and scaffold hopping.
Article in Future medicinal chemistry, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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Who cites it
7 citing papers in PubMed.
- Discovery of ERα-Targeting Phytochemicals With In Vitro Cytotoxicity and Computational Prediction of Y537S Mutant Inhibition.Chemical biology & drug design · 2026Article
- Comprehensive chemo-profiling of coumarins enriched extract derived fromSaudi pharmaceutical journal : SPJ : the official publication of the Saudi Pharmaceutical Society · 2023Article
- Nilotinib, an approved leukemia drug, inhibits smoothened signaling in Hedgehog-dependent medulloblastoma.PloS one · 2019Article
- Ligand-biased ensemble receptor docking (LigBEnD): a hybrid ligand/receptor structure-based approach.Journal of computer-aided molecular design · 2018Article
- The anthelmintic praziquantel is a human serotoninergic G-protein-coupled receptor ligand.Nature communications · 2017Article
- An Organic Anion Transporter 1 (OAT1)-centered Metabolic Network.The Journal of biological chemistry · 2016Article
- Shared Ligands Between Organic Anion Transporters (OAT1 and OAT6) and Odorant Receptors.Drug metabolism and disposition: the biological fate of chemicals · 2015Article
Corrections and comments
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Authors and funding
3 authors.
Funding
Abstract
backgroundTwo recent technological advances dramatically reducing the rate of false-negatives in activity prediction by docking flexible 3D models of compounds include multi-conformational docking (mPockDock) and the docking of candidates to atomic property fields derived by co-crystallized ligands (mApfDock).
resultsThe mApfDock and mPockDock provide the AUC of 90.4 and 83.8%, respectively. The mApfDock gave better performance when compounds required large induced-fit pocket changes unseen in crystallography, whereas the mPockDock is superior when the co-crystallized ligands do not represent sufficient chemical and binding location diversity.
conclusionBoth approaches proved to be efficient for scaffold hopping; they are complementary when the coverage of the co-crystallized complexes is poor but become convergent when the complexes are diverse enough.
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Registered trials
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