QSAR study on the IC₅₀ of 6-alkenylamides of 4-anilinothieno [2, 3-d] pyrimidine as epidermal growth factor receptor inhibitors in lung cancer

Ruixue Song, Fucheng Song, Lianhua Cui, Hongzong Si and Honglin Zhai

Abstract: In this study, a nonlinear quantitative structure–activity relationship model for the prediction of the IC50 of 6-alkenylamides of 4-anilinothieno [2, 3-d] pyrimidine as epidermal growth factor receptor (EGFR) inhibitors was developed by the Gene Expression Programming (GEP). This model is based on five descriptors which were selected from all the descriptors by heuristic method (HM). GEP rendered a good correlation between the experimental and predicted logIC₅₀ values with a correlation coefficient and a mean error of 0.87 and 0.14 for the training set, 0.71 and 0.41 for the test set, respectively. The results indicate that this QSAR model has good predictive capability and it shows that there is further study we can operate on EGFR inhibitors.

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Construction and application of multi technology fusion network experimental environment

Lizhen Zhao and Fan Yang

Abstract: Aiming at the problems of single technology and small sets of equipment in network engineering specialty experiment teaching environment, eNSP network simulator, GNS3 network simulator, VirtualBOX virtual machine technology and traditional laboratory network environment which support different network technologies were researched. According to the analysis of interconnection capacity between every part and specific interconnection technology, the construction ideas and methods which supported the multi technology fusion network experimental environment such as Huawei network, Cisco network, Ruijie networks were obtained. These ideas and methods were applied in the practical course teaching of network engineering, and the effect was good.

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Analysis of land use structure in Liaoning province based on Lorenz curves and Gini coefficient

Jiabao Wang and Xiaofan Zhao

Abstract: The expansion of construction land was regarded as appearance of urbanization. In order to analyze the relationship between urban construction land and economic development, we improved decoupling elastic analysis and establish decoupling analysis model of urban construction land and the economic development. Take the Liaoning province around the urban construction land and non-agricultural GDP related data and analyze the coupling relationship between Liaoning province to city construction land and the growth rate of GDP. In the period 2002-2009, the results showed that Dalian City, Dandong City, Yingkou city and Fuxin city completed change from the weak to strong decoupling state; Liaoyang City, Panjin City, Chaoyang City, Huludao City, Anshan City, Shenyang city and Fushun city in addition to the individual year in growth or growth negative decoupling state link state, the rest are in the weak decoupled state; Benxi City showed from the weak decoupling state to the growth state of negative unhook, then from growth negative decoupling state to the weak from the transition of the state; in the city of Jinzhou at this time has been in a weak decoupled state.

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A novel scoring model for improving the identification of near-natives from protein-protein docking conformations

Jingjun Bi, Yan Ye, Yuan Xu, Guoqing Zhang, Meng Wang and Shiying Yan

Abstract: The 3D structure of the protein-protein complexes play an important role in structural biology and drug discovery. The most accurate structural characterization of protein complexes is provided by X-ray crystallography and NMR spectroscopy. Due to the expensive and time-consuming procedures of experimental structure determination, the computational method using molecular docking has become an important way to address the problem. Many docking algorithms have been developed for this purpose, but most of them are difficult to identify the near-native binding conformations. In this study, we reports a machine-learning scoring function based on the frequency of the pair wise residue-residue types between the receptor and ligand within a certain distance. This model can successfully to identify the near-native binding conformations generated from protein-protein docking by PyRosetta.

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