ArticlePharmaceutical research2015
Combining structure- and ligand-based approaches to improve site of metabolism prediction in CYP2C9 substrates.
Article in Pharmaceutical research, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
8 citing papers in PubMed, 30 citations in OpenAlex.
- Prediction of UGT-mediated phase II metabolism via ligand- and structure-based predictive models.Journal of cheminformatics · 2025Article
- Comparison and summary of in silico prediction tools for CYP450-mediated drug metabolism.Drug discovery today · 2023Review
- Computational methods and tools to predict cytochrome P450 metabolism for drug discovery.Chemical biology & drug design · 2019Review
- Computational Assessment of Pharmacokinetics and Biological Effects of Some Anabolic and Androgen Steroids.Pharmaceutical research · 2018Article
- Computational Insight Into Vitamin KFrontiers in pharmacology · 2018Article
- The Next Era: Deep Learning in Pharmaceutical Research.Pharmaceutical research · 2016Review
- Construction of Metabolism Prediction Models for CYP450 3A4, 2D6, and 2C9 Based on Microsomal Metabolic Reaction System.International journal of molecular sciences · 2016Article
- Modeling of interactions between xenobiotics and cytochrome P450 (CYP) enzymes.Frontiers in pharmacology · 2015Review
Corrections and comments
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
Abstract
purposePredicting atoms in a potential drug compound that are susceptible to oxidation by cytochrome P450 (CYP) enzymes is of great interest to the pharmaceutical community. We aimed to develop a computational approach combining ligand- and structure-based design principles to accurately predict sites of metabolism (SoMs) in a series of CYP2C9 substrates.
methodsWe employed the reactivity model, SMARTCyp, ensemble docking, and pseudo-receptor modeling based on quantitative structure-activity relationships (QSAR) to account for influences of both the inherent reactivity of each atom and the physical structure of the CYP2C9 binding site.
resultsWe tested ligand-based prediction alone (i.e. SMARTCyp), structure-based prediction alone (i.e. AutoDock Vina docking), the linear combination of the SMARTCYP and docking scores, and finally a pseudo-receptor QSAR model based on the docked compounds in combination with SMARTCyp. We found that by using the latter combined approach we were able to accurately predict 88% and 96% of the true SoMs, within the top-1 and top-2 predictions, respectively.
conclusionsWe have outlined a novel combination approach for accurately predicting SoMs in CYP2C9 ligands. We believe that this method may be applied to other CYP2C9 ligands as well as to other CYP systems.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.