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• W2000228466 startingPage "4261" @default.
• W2000228466 abstract "We report a docking and comparative molecular similarity indices analysis (CoMSIA) study of progesterone receptor (PR) ligands with an emphasis on nonsteroids including tanaproget. The ligand alignment generation, a critical part of model building, comprised two stages. First, thorough conformational sampling of docking poses within the PR binding pocket was made with the program GOLD. Second, a strategy to select representative poses for CoMSIA was developed utilizing the FlexX scoring function. After manual replacement of five poses where this approach had problems, a significant correlation (r2 = 0.878) between the experimental affinities and electrostatic, hydrophobic, and hydrogen bond donor properties of the aligned ligands was found. Extensive model validation was made using random-group cross-validations, external test set predictions (rpred2 = 0.833), and consistency check between the CoMSIA model and the PR binding site structure. Robustness, predictive ability, and automated alignment generation make the model a potential tool for virtual screening." @default.
• W2000228466 created "2016-06-24" @default.
• W2000228466 creator A5035677747 @default.
• W2000228466 creator A5052457471 @default.
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• W2000228466 date "2006-06-13" @default.
• W2000228466 modified "2023-10-03" @default.
• W2000228466 title "Docking and Three-Dimensional Quantitative Structure−Activity Relationship (3D QSAR) Analyses of Nonsteroidal Progesterone Receptor Ligands" @default.
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• W2000228466 doi "https://doi.org/10.1021/jm060234e" @default.
• W2000228466 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16821785" @default.
• W2000228466 hasPublicationYear "2006" @default.
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