ArticleNucleic acids research2020
SuperCYPsPred-a web server for the prediction of cytochrome activity.
Article in Nucleic acids research, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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The trial behind it
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
37 citing papers in PubMed, 88 citations in OpenAlex.
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- Epigenetic modifications in cancer drug resistance: molecular mechanisms and therapeutic interventions.Molecular biomedicine · 2026Review
- A review on integrated machine learning and deep learning driven artificial intelligence models for pharmacokinetics and toxicokinetics predictions, and their application.Drug metabolism and disposition: the biological fate of chemicals · 2026Review
- MetaInternational journal of molecular sciences · 2025Article
- DNA-encoded library screening uncovers potent DNMT2 inhibitors targeting a cryptic allosteric binding site.iScience · 2025Article
- Expanding the chemical exposome using in-silico transformation analysis - an example using insecticides.bioRxiv : the preprint server for biology · 2025Article
- Curated CYP450 Interaction Dataset: Covering the Majority of Phase I Drug Metabolism.Scientific data · 2025Article
- Artificial intelligence and computational methods in human metabolism research: A comprehensive survey.Journal of pharmaceutical analysis · 2025Review
- MEN: leveraging explainable multimodal encoding network for precision prediction of CYP450 inhibitors.Scientific reports · 2025Article
- Improving the accuracy of prediction models for small datasets of Cytochrome P450 inhibition with deep learning.Journal of cheminformatics · 2025Article
- Employing Automated Machine Learning (AutoML) Methods to Facilitate theJournal of chemical information and modeling · 2025Article
- Investigation ofComputational and structural biotechnology journal · 2024Review
- GTransCYPs: an improved graph transformer neural network with attention pooling for reliably predicting CYP450 inhibitors.Journal of cheminformatics · 2024Article
- Toxicological Evaluation of Kaempferol and Linearolactone as Treatments for Amoebic Liver Abscess Development inInternational journal of molecular sciences · 2024Article
- Harnessing machine learning to predict cytochrome P450 inhibition through molecular properties.Archives of toxicology · 2024Article
- Nicotine Metabolite Ratio Decreases After Switching Off Efavirenz-Based Therapy in People With HIV Who Smoke.Clinical pharmacology and therapeutics · 2024Article
- Sex-specific effects of subchronic NMDA receptor antagonist MK-801 treatment on hippocampal gamma oscillations.Frontiers in neuroscience · 2024Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Cytochrome P450 enzymes (CYPs)-mediated drug metabolism influences drug pharmacokinetics and results in adverse outcomes in patients through drug-drug interactions (DDIs). Absorption, distribution, metabolism, excretion and toxicity (ADMET) issues are the leading causes for the failure of a drug in the clinical trials. As details on their metabolism are known for just half of the approved drugs, a tool for reliable prediction of CYPs specificity is needed. The SuperCYPsPred web server is currently focused on five major CYPs isoenzymes, which includes CYP1A2, CYP2C19, CYP2D6, CYP2C9 and CYP3A4 that are responsible for more than 80% of the metabolism of clinical drugs. The prediction models for classification of the CYPs inhibition are based on well-established machine learning methods. The models were validated both on cross-validation and external validation sets and achieved good performance. The web server takes a 2D chemical structure as input and reports the CYP inhibition profile of the chemical for 10 models using different molecular fingerprints, along with confidence scores, similar compounds, known CYPs information of drugs-published in literature, detailed interaction profile of individual cytochromes including a DDIs table and an overall CYPs prediction radar chart (http://insilico-cyp.charite.de/SuperCYPsPred/). The web server does not require log in or registration and is free to use.
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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.