The non-grid technique for modeling 3D QSAR using self-organizing neural network (SOM) and PLS analysis: application to steroids and colchicinoids

J. POLANSKI

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The non-grid technique for modeling 3D QSAR using self-organizing neural network (SOM) and PLS analysis: application to steroids and colchicinoids

机译：使用自组织神经网络（SOM）和PLS分析对3D QSAR建模的非网格技术：在类固醇和类秋水仙碱中的应用

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A novel method for modeling 3D QSAR has been developed. The method involves a multiple training of a series self-organizing networks (SOM). The obtained networks have been used for processing the data of one reference molecule. A scheme for the analysis of such data with the PLS analysis has been proposed and tested using the steroids data with corticosteroid binding globulin (CBG) affinity. The predictivity of the CBG models measured with the SDEP parameter is among the best one reported. Although 3-D QSAR models for colchicinoid series is far less predictive, it allows for a discussion on the relative influence of the structural motifs of these compounds.

机译：已经开发出一种用于建模3D QSAR的新颖方法。该方法涉及对一系列自组织网络（SOM）的多次训练。获得的网络已用于处理一个参考分子的数据。已经提出了使用PLS分析来分析此类数据的方案，并使用了具有皮质类固醇结合球蛋白（CBG）亲和力的类固醇数据进行了测试。用SDEP参数测量的CBG模型的可预测性是报告的最好的模型之一。尽管针对类秋水仙碱系列的3-D QSAR模型的预测性差得多，但它允许讨论这些化合物的结构基序的相对影响。

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《SAR and QSAR in Environmental Research》 |2000年第4期|共17页
作者
J. POLANSKI;
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正文语种 eng
中图分类环境科学、安全科学;
关键词
self-organizing neural network; PLS analysis; steroids; colchicinoids; 3D QSAR;

机译：自组织神经网络;PLS分析;类固醇;类胡萝卜素;3D QSAR;

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1. The non-grid technique for modeling 3D QSAR using self-organizing neural network (SOM) and PLS analysis: application to steroids and colchicinoids [J] . J. POLANSKI SAR and QSAR in Environmental Research . 2000,第3a4期

机译：使用自组织神经网络（SOM）和PLS分析对3D QSAR建模的非网格技术：在类固醇和类秋水仙碱中的应用
2. Pharmacophore interactions analysis and prediction of inhibitory activity of 1,7-diazacarbazoles as checkpoint kinase 1 inhibitors: application of molecular docking, 3D-QSAR and RBF neural network [J] . Sepehri Bakhtyar, Hassanzadeh Zeinabe, Ghavami Raouf Journal of the Iranian Chemical Society . 2016,第8期

机译：1,7-二氮杂咔唑作为检查点激酶1抑制剂的药效学相互作用分析和抑制活性预测：分子对接，3D-QSAR和RBF神经网络的应用
3. State-Space Dynamic Neural Network Technique for High-Speed IC Applications: Modeling and Stability Analysis [J] . Yi Cao, Runtao Ding, Qi-Jun Zhang IEEE Transactions on Microwave Theory and Techniques . 2006,第6期

机译：高速IC应用的状态空间动态神经网络技术：建模和稳定性分析
4. Neural networks and business modelling-an application of neural modelling techniques to prospect profiling in the telecommunications industry [C] . Kappert, C.B., Omta, . 1997

机译：神经网络和业务建模-神经建模技术在电信行业前景分析中的应用
5. Automated identification of unnatural patterns on control charts: An application of statistical and self-organizing neural network pattern recognition techniques. [D] . Alghanim, Amjed Mahmoud. 1995

机译：自动识别控制图上的非自然模式：统计和自组织神经网络模式识别技术的应用。
6. Self-organizing Neural Networks for Modeling Robust 3D and 4D QSAR: Application to Dihydrofolate Reductase Inhibitors [O] . Jaroslaw Polanski, Andrzej Bak, Rafal Gieleciak, 2004

机译：自组织神经网络建模的鲁棒3D和4D QSAR：在二氢叶酸还原酶抑制剂中的应用
7. Self-organizing neural network for modeling 3D QSAR of colchicinoids. [O] . J Polański 2000

机译：用于建模三维QSAR的自组织神经网络。
8. Supplement to 'Self-Organizing Artificial Neural Networks in Dynamic SystemsModeling and Control' [R] . Hyoetyniemi, H. 1996

机译：“动态系统建模与控制中的自组织人工神经网络”补充

The non-grid technique for modeling 3D QSAR using self-organizing neural network (SOM) and PLS analysis: application to steroids and colchicinoids

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