ArticleThe AAPS journal2023
Human Brain Penetration Prediction Using Scaling Approach from Animal Machine Learning Models.
Article in The AAPS journal, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 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.
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
3 citing papers in PubMed.
- Applicability of MDR1 Overexpressing Abcb1KO-MDCKII Cell Lines for Investigating In Vitro Species Differences and Brain Penetration Prediction.Pharmaceutics · 2024Article
- Experimental and Computational Methods to Assess Central Nervous System Penetration of Small Molecules.Molecules (Basel, Switzerland) · 2024Review
- Accurate prediction of KHeliyon · 2024Article
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Machine learning (ML) approaches have been applied to predicting drug pharmacokinetic properties. Previously, we predicted rat unbound brain-to-plasma ratio (Kpuu,brain) by ML models. In this study, we aimed to predict human Kpuu,brain through animal ML models. First, we re-evaluated ML models for rat Kpuu,brain prediction by using trendy open-source packages. We then developed ML models for monkey Kpuu,brain prediction. Leave-one-out cross validation was utilized to rationally build models using a relatively small dataset. After establishing the monkey and rat ML models, human Kpuu,brain prediction was achieved by implementing the animal models considering appropriate scaling methods. Mechanistic NeuroPK models for the identical monkey and human dataset were treated as the criteria for comparison. Results showed that rat Kpuu,brain predictivity was successfully replicated. The optimal ML model for monkey Kpuu,brain prediction was superior to the NeuroPK model, where accuracy within 2-fold error was 78% (R
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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.