Hologram quantitative structure-activity relationships for a series of farnesoid X receptor activators.

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Honorio KM, Garratt RC, Andricopulo AD

Hologram quantitative structure-activity relationships for a series of farnesoid X receptor activators.

Bioorg Med Chem Lett. 2005 Jun 15;15(12):3119-25.

PubMed ID

15893927 [ View in PubMed

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Abstract

The farnesoid X receptor (FXR) is an attractive drug target for the development of novel therapeutic agents for the treatment of dyslipidemia and cholestasis. Hologram quantitative structure-activity relationship (HQSAR) studies were conducted on a series of potent FXR activators originated from natural product-like libraries. A training set containing 82 compounds served to establish the models. The best HQSAR model was generated using atoms, bonds, connections, chirality, and donor and acceptor as fragment distinction and fragment size default (4-7) with six components. The model was used to predict the potency of 20 test set compounds that were not included in the training set, and the predicted values were in good agreement with the experimental results. The final HQSAR model and the information obtained from HQSAR 2D contribution maps should be useful for the design of novel FXR ligands having improved potency.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Fexaramine	Bile acid receptor	EC 50 (nM)	25	N/A	N/A	Details