ArticleMolecules (Basel, Switzerland)2022
Computational Prediction of Inhibitors and Inducers of the Major Isoforms of Cytochrome P450.
Article in Molecules (Basel, Switzerland), 2022. 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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Who cites it
8 citing papers in PubMed, 11 citations in OpenAlex.
- Machine learning-based QSAR and molecular modeling identify promising PTP1B modulators from Ocimum gratissimum for type 2 diabetes therapy.Molecular diversity · 2026Article
- Phyto-synthesized silver-iron oxide nanoparticles fromFrontiers in chemistry · 2026Article
- Machine Learning-Driven Bioprospecting of Cholinergic Medicinal Plants for Putative Leads Against Butyrylcholinesterase Towards Alzheimer's Care.Biochemistry research international · 2026Article
- An Investigational Study on the Role of ADME Agents' Genetic Variation on DD217 Pharmacokinetics and Safety Profile.Pharmaceuticals (Basel, Switzerland) · 2025Article
- Improving the accuracy of prediction models for small datasets of Cytochrome P450 inhibition with deep learning.Journal of cheminformatics · 2025Article
- Article
- Novel (Q)SAR models for prediction of reversible and time-dependent inhibition of cytochrome P450 enzymes.Frontiers in pharmacology · 2024Article
- Overview of Cancer Metabolism and Signaling Transduction.International journal of molecular sciences · 2022Review
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
Abstract
Human cytochrome P450 enzymes (CYPs) are heme-containing monooxygenases. This superfamily of drug-metabolizing enzymes is responsible for the metabolism of most drugs and other xenobiotics. The inhibition of CYPs may lead to drug-drug interactions and impair the biotransformation of drugs. CYP inducers may decrease the bioavailability and increase the clearance of drugs. Based on the freely available databases ChEMBL and PubChem, we have collected over 70,000 records containing the structures of inhibitors and inducers together with the IC50 values for the inhibitors of the five major human CYPs: 1A2, 3A4, 2D6, 2C9, and 2C19. Based on the collected data, we developed (Q)SAR models for predicting inhibitors and inducers of these CYPs using GUSAR and PASS software. The developed (Q)SAR models could be applied for assessment of the interaction of novel drug-like substances with the major human CYPs. The created (Q)SAR models demonstrated reasonable accuracy of prediction. They have been implemented in the web application P450-Analyzer that is freely available via the Internet.
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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.