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Author:

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

Indexed by:

EI Scopus SCIE PubMed

Abstract:

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.

Keyword:

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

Author Community:

  • [ 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

Reprint Author's Address:

  • 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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Source :

JOURNAL OF MOLECULAR GRAPHICS & MODELLING

ISSN: 1093-3263

Year: 2019

Volume: 92

Page: 357-362

2 . 9 0 0

JCR@2022

ESI Discipline: COMPUTER SCIENCE;

ESI HC Threshold:147

JCR Journal Grade:2

Cited Count:

WoS CC Cited Count: 20

SCOPUS Cited Count: 23

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 12

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