ArticleFuture medicinal chemistry2012
Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes.
Article in Future medicinal chemistry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed.
- Integrating AI in Medicinal Chemistry for Accelerated Drug Discovery: A Comprehensive SAR (CSAR) Optimization Strategy and Discovery of Potent ALDH3A1 Inhibitors.Journal of medicinal chemistry · 2026Article
- AI-driven discovery of synergistic drug combinations against pancreatic cancer.Nature communications · 2025Article
- Advancing the science of a read-across framework for evaluation of data-poor chemicals incorporating systematic and new approach methods.Regulatory toxicology and pharmacology : RTP · 2023Article
- 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
- Retrospective assessment of rat liver microsomal stability at NCATS: data and QSAR models.Scientific reports · 2020Article
- Predicting liver cytosol stability of small molecules.Journal of cheminformatics · 2020Article
- Data Curation can Improve the Prediction Accuracy of Metabolic Intrinsic Clearance.Molecular informatics · 2019Article
- Programmable Nucleic Acid Based Polygons with Controlled Neuroimmunomodulatory Properties for Predictive QSAR Modeling.Small (Weinheim an der Bergstrasse, Germany) · 2017Article
- Computational analysis of calculated physicochemical and ADMET properties of protein-protein interaction inhibitors.Scientific reports · 2017Article
- Identification of a Selective G1-Phase Benzimidazolone Inhibitor by a Senescence-Targeted Virtual Screen Using Artificial Neural Networks.Neoplasia (New York, N.Y.) · 2015Article
- QSAR modeling of imbalanced high-throughput screening data in PubChem.Journal of chemical information and modeling · 2014Article
- A new approach to radial basis function approximation and its application to QSAR.Journal of chemical information and modeling · 2014Article
- Design, synthesis and pharmacological evaluation of novel vanadium-containing complexes as antidiabetic agents.PloS one · 2014Article
- Computational tools and resources for metabolism-related property predictions. 1. Overview of publicly available (free and commercial) databases and software.Future medicinal chemistry · 2012Article
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8 authors.
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Abstract
backgroundThe most important factor affecting metabolic excretion of compounds from the body is their half-life time. This provides an indication of compound stability of, for example, drug molecules. We report on our efforts to develop QSAR models for metabolic stability of compounds, based on in vitro half-life assay data measured in human liver microsomes.
methodA variety of QSAR models generated using different statistical methods and descriptor sets implemented in both open-source and commercial programs (KNIME, GUSAR and StarDrop) were analyzed. The models obtained were compared using four different external validation sets from public and commercial data sources, including two smaller sets of in vivo half-life data in humans.
conclusionIn many cases, the accuracy of prediction achieved on one external test set did not correspond to the results achieved with another test set. The most predictive models were used for predicting the metabolic stability of compounds from the open NCI database, the results of which are publicly available on the NCI/CADD Group web server ( http://cactus.nci.nih.gov ).
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