ArticleMolecular pharmaceutics2013
Predicting intrinsic clearance for drugs and drug candidates metabolized by aldehyde oxidase.
Article in Molecular pharmaceutics, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 18 papers.
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Who cites it
18 citing papers in PubMed, 48 citations in OpenAlex.
- Kinetic Study of Metalloporphyrin-Based Biomimetic Oxidation of Drugs Using One-Shot and Continuous Oxidizing Agent Addition Modes.The journal of physical chemistry. B · 2026Article
- Human in vitro metabolism of an environmental mixture of polycyclic aromatic hydrocarbons (PAH) found at the Portland Harbor Superfund Site.Toxicology letters · 2025Article
- Machine Learning in Early Prediction of Metabolism of Drugs.Methods in molecular biology (Clifton, N.J.) · 2025Article
- Predicting liver cytosol stability of small molecules.Journal of cheminformatics · 2020Article
- Scaffold-hopping as a strategy to address metabolic liabilities of aromatic compounds.RSC medicinal chemistry · 2020Review
- Time Course of Aldehyde Oxidase and Why It Is Nonlinear.Drug metabolism and disposition: the biological fate of chemicals · 2019Article
- Quantitative Prediction of Human Hepatic Clearance for P450 and Non-P450 Substrates from In Vivo Monkey Pharmacokinetics Study and In Vitro Metabolic Stability Tests Using Hepatocytes.The AAPS journal · 2019Article
- Fast Methods for Prediction of Aldehyde Oxidase-Mediated Site-of-Metabolism.Computational and structural biotechnology journal · 2019Article
- Article
- ecoAO: A Simple System for the Study of Human Aldehyde Oxidases Role in Drug Metabolism.ACS omega · 2017Article
- Minipig and Human Metabolism of Aldehyde Oxidase Substrates: In Vitro-In Vivo Comparisons.The AAPS journal · 2017Article
- Structure-metabolism relationships inProceedings of the National Academy of Sciences of the United States of America · 2017Article
- Predicting Mouse Liver Microsomal Stability with "Pruned" Machine Learning Models and Public Data.Pharmaceutical research · 2016Article
- Interspecies differences in the metabolism of methotrexate: An insight into the active site differences between human and rabbit aldehyde oxidase.Biochemical pharmacology · 2015Article
- A novel reaction mediated by human aldehyde oxidase: amide hydrolysis of GDC-0834.Drug metabolism and disposition: the biological fate of chemicals · 2015Article
- A simple litmus test for aldehyde oxidase metabolism of heteroarenes.Journal of medicinal chemistry · 2014Article
- Absolute quantification of aldehyde oxidase protein in human liver using liquid chromatography-tandem mass spectrometry.Molecular pharmaceutics · 2013Article
- Evaluation of rhesus monkey and guinea pig hepatic cytosol fractions as models for human aldehyde oxidase.Drug metabolism and disposition: the biological fate of chemicals · 2013Article
Corrections and comments
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
Abstract
Metabolism by aldehyde oxidase (AO) has been responsible for a number of drug failures in clinical trials. The main reason is the clearance values for drugs metabolized by AO are underestimated by allometric scaling from preclinical species. Furthermore, in vitro human data also underestimates clearance. We have developed the first in silico models to predict both in vitro and in vivo human intrinsic clearance for 8 drugs with just two chemical descriptors. These models explain a large amount of the variance in the data using two computational estimates of the electronic and steric features of the reaction. The in vivo computational models for human metabolism are better than in vitro preclinical animal testing at predicting human intrinsic clearance. Thus, it appears that AO is amenable to computational prediction of rates, which may be used to guide drug discovery, and predict pharmacokinetics for clinical trials.
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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.