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首页> 美国卫生研究院文献>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：整合对接分数和关键的相互作用谱以提高分子对接的准确性：针对新型B-RafV600E抑制剂

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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 (Rtrain2 = 0.935, Rtest2 = 0.728 and QCV2 = 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-RafV600E inhibitory activities (ICQuercetin50 = 7.59 μM and ICMyricetin50 = 1.56 μM), suggesting a high reliability and good applicability of the established MD-SVR model in the future development of B-RafV600E inhibitors with high efficacy.
机译：使用一组九十八个B-Raf V600E 抑制剂，使用线性和非线性回归模型开发基于分子对接的QSAR模型。对接分数和关键交互配置文件的集成显着提高了QSAR模型的准确性，并提供了合理的统计参数（Rtrain 2 = 0.935，Rtest 2 = 0.728和QCV 2 = 0.905）。建立建立的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，并对具有良好预测活性的两种天然产物（槲皮素和杨梅素）进行生物学评估。两种化合物均显示出有希望的B-Raf V600E 抑制活性（ICQuercetin50 = 7.59μM和ICMyricetin50 = 1.56μM），表明已建立的MD-SVR模型在B-R的未来发展中具有很高的可靠性和良好的适用性。 Raf V600E 抑制剂具有很高的疗效。

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