ArticleScientific reports2020
Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.
Article in Scientific reports, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 20 papers.
What it found
Each row is one number read from the abstract, on the scale the paper reported it, with its interval. Left of the dashed line favours the treatment, right favours the comparator. Under each row is the sentence it came from. New to these charts? A ten-minute tutorial.
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.
Neither the registry nor the abstract names a trial number. If this is a trial report, that itself is worth knowing.
Who cites it
20 citing papers in PubMed.
- Computational Study on Potentially Active Antibacterial Compounds in Secondary Metabolites of Extremophilic Microorganisms.ChemistryOpen · 2026Article
- Integration of Machine Learning With PBPK and QSAR Modeling Approaches to Facilitate Drug Discovery and Development.CPT: pharmacometrics & systems pharmacology · 2026Review
- Cross-Species Multitask Learning with Molecular and ADME Descriptors for Liver Microsomal Metabolic Stability.Computational and structural biotechnology journal · 2026Article
- Theoretical study on the structures and pharmacokinetic evaluation of verticillane-type diterpenes from soft coral Heteroxenia ghardaqensis.BMC chemistry · 2025Article
- Employing Automated Machine Learning (AutoML) Methods to Facilitate theJournal of chemical information and modeling · 2025Article
- The Importance of Murine Models in Determining In Vivo Pharmacokinetics, Safety, and Efficacy in Antimalarial Drug Discovery.Pharmaceuticals (Basel, Switzerland) · 2025Review
- Enhanced anticancer activity of novel pyrimidine nucleoside analog in pancreatic cancer.American journal of cancer research · 2025Article
- Developing Robust Human Liver Microsomal Stability Prediction Models: Leveraging Inter-Species Correlation with Rat Data.Pharmaceutics · 2024Article
- Small-Molecule Disruptors of the Interaction between Calcium- and Integrin-Binding Protein 1 and Integrin αACS pharmacology & translational science · 2024Article
- Consideration of vendor-related differences in hepatic metabolic stability data to optimize early ADME screening in drug discovery.SLAS discovery : advancing life sciences R & D · 2024Article
- Artificial Intelligence in ADME Property Prediction.Methods in molecular biology (Clifton, N.J.) · 2024Article
- The Trends and Future Prospective of In Silico Models from the Viewpoint of ADME Evaluation in Drug Discovery.Pharmaceutics · 2023Review
- In Vitro Assessment of the Metabolic Stability of Two Novel Endomorphin-2 Analogs, CYX-5 and CYX-6, in Rat Liver Microsomes.European journal of drug metabolism and pharmacokinetics · 2023Article
- On the Best Way to Cluster NCI-60 Molecules.Biomolecules · 2023Article
- Development and validation of PAMPA-BBB QSAR model to predict brain penetration potential of novel drug candidates.Frontiers in pharmacology · 2023Article
- Anti-Inflammatory Effects of Auranamide and Patriscabratine-Mechanisms and In Silico Studies.Molecules (Basel, Switzerland) · 2022Article
- Using in vitro ADME data for lead compound selection: An emphasis on PAMPA pH 5 permeability and oral bioavailability.Bioorganic & medicinal chemistry · 2022Review
- HybridACS pharmacology & translational science · 2021Article
- Development of Robust Quantitative Structure-Activity Relationship Models for CYP2C9, CYP2D6, and CYP3A4 Catalysis and Inhibition.Drug metabolism and disposition: the biological fate of chemicals · 2021Article
- Application of niclosamide and analogs as small molecule inhibitors of Zika virus and SARS-CoV-2 infection.Bioorganic & medicinal chemistry letters · 2021Article
Corrections and comments
PubMed lists nothing against this paper. Absence here is not a guarantee, only a check that was made.
Authors and funding
11 authors.
Funding
Abstract
Hepatic metabolic stability is a key pharmacokinetic parameter in drug discovery. Metabolic stability is usually assessed in microsomal fractions and only the best compounds progress in the drug discovery process. A high-throughput single time point substrate depletion assay in rat liver microsomes (RLM) is employed at the National Center for Advancing Translational Sciences. Between 2012 and 2020, RLM stability data was generated for ~ 24,000 compounds from more than 250 projects that cover a wide range of pharmacological targets and cellular pathways. Although a crucial endpoint, little or no data exists in the public domain. In this study, computational models were developed for predicting RLM stability using different machine learning methods. In addition, a retrospective time-split validation was performed, and local models were built for projects that performed poorly with global models. Further analysis revealed inherent medicinal chemistry knowledge potentially useful to chemists in the pursuit of synthesizing metabolically stable compounds. In addition, we deposited experimental data for ~ 2500 compounds in the PubChem bioassay database (AID: 1508591). The global prediction models are made publicly accessible ( https://opendata.ncats.nih.gov/adme ). This is to the best of our knowledge, the first publicly available RLM prediction model built using high-quality data generated at a single laboratory.
Indexed as
Identifiers
What OpenQuestion holds
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.