A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor.

A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Research Abstract Details 

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A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Abstract Text:

Casey E Bohl,Cheng Chang,Michael L Mohler,Jiyun Chen,Duane D Miller,Peter W Swaan,James T Dalton,

We examined the three-dimensional quantitative structure-activity relationship (QSAR) of a group of endogenous and synthetic compounds for the androgen receptor (AR) using comparative molecular field analysis (CoMFA). The goal of these studies was to identify structural features necessary for high binding affinity and optimization of selective androgen receptor modulators (SARMs). A homology model of the AR was used as a scaffold to align six lead compounds that served as templates for alignment of the remaining 116 structures prior to CoMFA modeling. The conventional r(2) and cross-validated q(2) relating observed and predicted relative binding affinity (RBA) were 0.949 and 0.593, respectively. Comparison of predicted and observed RBA for a test set of 10 compounds resulted in an r(2) of 0.954, demonstrating the excellent predictive ability of the model. These integrated homology modeling and CoMFA studies identified critical amino acids for SARM interactions and provided QSAR data as the basis for mechanistic studies of AR structure, function, and design of optimized SARMs.

A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Publishing Authors By Initials

CE Bohl,C Chang,ML Mohler,J Chen,DD Miller,PW Swaan,JT Dalton,

For similar organic chemicals: hydrocarbons: hydrocarbons, cyclic: hydrocarbons, aromatic: benzene derivatives: toluene: tosyl compounds research abstracts see: organic chemicals: hydrocarbons: hydrocarbons, cyclic: hydrocarbons, aromatic: benzene derivatives: toluene: tosyl compounds research

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A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Journal Published:

PUBLICATION TYPE: Research Support, U.S. Gov't,

Journal: Journal of medicinal chemistry

VOLUME: 47

Page Numbers: 3765-76

Journal Abbreviation: J. Med. Chem.

ISSN: 0022-2623

DAY: 15

MONTH: Jul

YEAR: 2004

A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Information

Number of References:

LANGUAGE: eng

NlmUniqueID: 9716531

A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Keywords Mesh Terms:

KEYWORDS: Tosyl Compounds

MESH TERMS: chemistry

Chemical & Substance for Abstract: A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor. Information

Substance Name: bicalutamide

Registry Number: 90357-06-5

Grant and Affiliation Information for A ligand-based approach to identify quantitative structure-activity relationships for the androgen receptor.

AFFILIATION: Division of Pharmaceutics and Pharmaceutical Chemistry, College of Pharmacy, The Ohio State University, Columbus, OH 43210, USA.

Country: United States

AGENCY: United States NIDDK

GRANT: R01 DK059800-05

ACRONYM: DK

MEDLINETA: J Med Chem

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