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首页> 外文期刊>MedChemComm >Integrating docking scores and key interaction profiles to improve the accuracy of molecular docking: towards novel B-RafV600E inhibitors
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Integrating docking scores and key interaction profiles to improve the accuracy of molecular docking: towards novel B-RafV600E inhibitors

机译：集成对接分数和关键互动曲线，以提高分子对接的准确性：朝向新型B-RAFV600E抑制剂

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摘要

A set of ninety-eight B-RafV600E inhibitors was used for the development of a molecular docking based QSAR model using linear and non-linear regression models. The integration of docking scores and key interaction profiles significantly improved the accuracy of the QSAR models, providing reasonable statistical parameters (R_(train)~2 = 0.935, R_(test)~2 = 0.728 and Q_(CV)~2 = 0.905). The established MD-SVR (molecular docking based SMV regression) model as well as model screening of a natural product database was carried out and two natural products (quercetin and myricetin) with good prediction activities were biologically evaluated. Both compounds exhibited promising B-Raf~(V600E) inhibitory activities (IC_(50)~(Quercetin) = 7.59 μM and IC_(50)~(Myricetin) = 1.56 μM), suggesting a high reliability and good applicability of the established MD-SVR model in the future development of B-Raf~(V600E) inhibitors with high efficacy.
机译：使用线性和非线性回归模型使用一组98个B-RAFV600E抑制剂用于开发基于分子对接的QSAR模型。 对接分数的集成和关键交互配置文件显着提高了QSAR模型的准确性，提供合理的统计参数（R_（火车）〜2 = 0.935，R_（测试）〜2 = 0.728和Q_（CV）〜2 = 0.905） 。 已经进行了已建立的MD-SVR（基于分子对接的SMV回归）模型以及天然产物数据库的模型筛选，并进行了两种具有良好预测活性的天然产物（槲皮素和霉菌素）在生物学上评估。 两种化合物都表现出有权B-RAF〜（V600E）抑制活性（IC_（50）〜（槲皮素）=7.59μm和IC_（50）〜（MYRICETIN）=1.56μm），暗示了已建立的MD的高可靠性和良好适用性 -SVR模型在未来发展B-RAF〜（V600E）抑制剂具有高效率。

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  • 来源
    《MedChemComm》 |2017年第9期|共10页
  • 作者

    Chun-Qi Hu; Kang Li; Ting-Ting Yao; Yong-Zhou Hu; Hua-Zhou Ying; Xiao-Wu Dong;

  • 作者单位

    Zhejiang Province Key Laboratory of Anti-Cancer Drug Research College of Pharmaceutical Sciences Zhejiang University Hangzhou P.R. China.;

    Zhejiang Province Key Laboratory of Anti-Cancer Drug Research College of Pharmaceutical Sciences Zhejiang University Hangzhou P.R. China.;

    Zhejiang Province Key Laboratory of Anti-Cancer Drug Research College of Pharmaceutical Sciences Zhejiang University Hangzhou P.R. China.;

    Zhejiang Province Key Laboratory of Anti-Cancer Drug Research College of Pharmaceutical Sciences Zhejiang University Hangzhou P.R. China.;

    Zhejiang Province Key Laboratory of Anti-Cancer Drug Research College of Pharmaceutical Sciences Zhejiang University Hangzhou P.R. China.;

    Zhejiang Province Key Laboratory of Anti-Cancer Drug Research College of Pharmaceutical Sciences Zhejiang University Hangzhou P.R. China.;

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  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 化学;
  • 关键词

    Integrating docking scores; key interaction profiles; accuracy of molecular docking;

    机译：集成对接分数;关键交互配置文件;分子对接的准确性;

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