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• W2096435412 abstract "Nuclear receptors (NRs) are important biological macromolecular transcription factors that are implicated in multiple biological pathways and may interact with other xenobiotics that are endocrine disruptors present in the environment. Examples of important NRs include the androgen receptor (AR), estrogen receptors (ER), and the pregnane X receptor (PXR). In this study we have utilized the Ligand Activity by Surface Similarity Order (LASSO) method, a ligand-based virtual screening strategy to derive structural (surface/shape) molecular features used to generate predictive models of biomolecular activity for AR, ER, and PXR. For PXR, twenty-five models were built using between 8 to 128 agonists and tested using 3000, 8000, and 24,000 drug-like decoys including PXR inactive compounds <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML id=M1><mml:mo stretchy=false>(</mml:mo><mml:mi>N</mml:mi><mml:mo>=</mml:mo><mml:mn>228</mml:mn><mml:mo stretchy=false>)</mml:mo></mml:math>. Preliminary studies with AR and ER using LASSO suggested the utility of this approach with 2-fold enrichment factors at 20%. We found that models with 64–128 PXR actives provided enrichment factors of 10-fold (10% actives in the top 1% of compounds screened). The LASSO models for AR and ER have been deployed and are freely available online, and they represent a ligand-based prediction method for putative NR activity of compounds in this database." @default.
• W2096435412 created "2016-06-24" @default.
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• W2096435412 date "2013-06-24" @default.
• W2096435412 modified "2023-09-27" @default.
• W2096435412 title "LASSO-ing Potential Nuclear Receptor Agonists and Antagonists: A New Computational Method for Database Screening" @default.
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• W2096435412 doi "https://doi.org/10.1155/2013/513537" @default.
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