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采用比较分子场分析(comparative molecular field analysis,CoMFA)方法研究了两组促肾上腺皮质激素释放因子(cortico- tropin releasing factor,CRF)受体抑制剂的结构与活性关系。所得的CoMFA模型具有较好的稳定性和预报能力,q~2和r~2值分别为0．515和0．970。通过分析分子场等势图,可以直观地观察到分子周围的立体和静电特征对化合物特性的影响,为设计高活性CRF抑制剂提供了理论依据。
The comparative molecular field analysis (CoMFA) method was used to study the relationship between structure and activity of two cortico-tropin releasing factor (CRF) receptor inhibitors. The obtained CoMFA model has good stability and prediction ability, and the values of q ~ 2 and r ~ 2 are 0.515 and 0.970, respectively. Through the analysis of the equipotential plot of molecular field, we can intuitively observe the influence of the three-dimensional and electrostatic characteristics around the molecules on the properties of the compounds, providing a theoretical basis for the design of highly active CRF inhibitors.