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作者:

Ma, Wenzhi (Ma, Wenzhi.) | Wang, Yanyu (Wang, Yanyu.) | Chu, Dongchen (Chu, Dongchen.) | Yan, Hong (Yan, Hong.) (学者:闫红)

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摘要:

In this paper, 4D-QSAR analysis base on LQTA-QSAR method and MIA-QSAR analysis were presented. And a combination model of 4D-QSAR model and MIA-QSAR model with better predictive performance was built. The 4D-QSAR descriptors were obtained by calculating the interaction energies between the probes and aligned conformational ensemble profiles (CEP) resulting from molecular dynamics simulation. The MIA descriptors were generated from aligned images of chemical structure. Those descriptors were filtered and employed in partial least squares (PLS) regression. The combination model was built by the merging the descriptors generated by the two methods of 4D-QSAR and MIA-QSAR analysis. Those models were built using programs written by authors, and anyone can download those programs at https://github.com/masgils. (C) 2019 Elsevier Inc. All rights reserved.

关键词:

4D-QSAR Btk inhibitors Combination model Design and model programs

作者机构:

  • [ 1 ] [Ma, Wenzhi]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 2 ] [Wang, Yanyu]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 3 ] [Chu, Dongchen]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China
  • [ 4 ] [Yan, Hong]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China

通讯作者信息:

  • 闫红

    [Yan, Hong]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing Key Lab Environm & Viral Oncol, Beijing 100124, Peoples R China

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来源 :

JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ISSN: 1093-3263

年份: 2019

卷: 92

页码: 357-362

2 . 9 0 0

JCR@2022

ESI学科: COMPUTER SCIENCE;

ESI高被引阀值:58

JCR分区:2

被引次数:

WoS核心集被引频次: 19

SCOPUS被引频次: 16

ESI高被引论文在榜: 0 展开所有

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