Is it possible docking and scoring new ligands with few experimental data? Preliminary results on estrogen receptor as a case study

被引：8

作者：

Cozzini, P

Dottorini, T

机构：

[1] Univ Parma, Dept Gen & Inorgan Chem, Mol Modelling Lab, I-43100 Parma, Italy

[2] Univ Perugia, Dept Expt Med & Biochem Sci, Microbiol Sect, I-06122 Perugia, Italy

来源：

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY | 2004年 / 39卷 / 07期

关键词：

estrogen receptor; docking; HINT; scoring function;

D O I：

10.1016/j.ejmech.2004.02.014

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Estrogens are steroid hormones playing critical roles in several physiological processes, which bind the estrogen receptors ERalpha and ERbeta. Aim of this work is to analyze, by different docking experiments, the behavior of a set of compounds, mimicking estrogens activity, in order to understand the relationship between ERa and such new ligands. Main goal is to verify, using a widely tested scoring software procedure applied on a set of 10 compounds, the possibility to produce new lead candidate molecules in lack of, or with few experimental data. Our preliminary results reveal the significance of HINT software as a scoring function in docking methodology and specifically, as a mean for assessing the consistency of docking Solutions. (C) 2004 Elsevier SAS. All rights reserved.

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收藏

页码：601 / 609

页数：9

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