Application of structure-based focusing to the estrogen receptor

被引：28

作者：

Kirchhoff, P.D. ^{[1
]}

Brown, R. ^{[1
]}

Kahn, S. ^{[1
]}

Waldman, M. ^{[1
]}

Venkatachalam, C.M. ^{[1
]}

机构：

[1] Molecular Simulations Inc., 9685 Scranton Road, San Diego, CA 92121-3752, United States

来源：

| 2001年 / John Wiley and Sons Inc.卷 / 22期

关键词：

D O I：

10.1002/jcc.1060

中图分类号：

学科分类号：

摘要：

We present the Cerius2 Structure-Based Focusing (SBF) application. This application was applied to the estrogen receptor. A series of three-dimensional queries were generated for the binding site of the receptor. The queries consist of combinations of hydrogen bond donors and acceptors, and lipophilic features for the binding site along with excluded volume regions occupied by the receptor atoms. A database of 31 ligands with known relative binding affinities for the estrogen receptor was used to examine the selectivity of the queries. The objective of the study was to determine if queries generated by the Cerius2 SBF method could differentiate between the more and less active ligands of the training set. Results are promising, with the generated queries showing greater selectivity toward the more active ligands.

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