Quantitative structure activity relationship study on EC5.0 of anti-HIV drugs

被引：19
|
作者：
Si, Hongzong [1 ]
Yuan, Shuping [1 ]
Zhang, Kejun [2 ]
Fu, Aiping [1 ]
Duan, Yun-Bo [1 ]
Hue, Zhide [3 ]
机构：
[1] Qingdao Univ, Growing Base State Key Lab, Lab New Fibrous Mat & Modern Text, Inst Computat Sci & Engn, Qingdao 266071, Shandong, Peoples R China
[2] Zhejiang Univ, Dept Comp Sci & Technol, Hangzhou 310027, Zhejiang, Peoples R China
[3] Lanzhou Univ, Dept Chem, Lanzhou 730000, Peoples R China
来源：
CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS | 2008年 / 90卷 / 01期
基金：
中国国家自然科学基金;
关键词：
gene expression programming (GEP); quantitative structure activity relationship (QSAR); support vector machine (SVM); heuristic method; human immunodeficiency virus (HIV); nucleoside;
D O I：
10.1016/j.chemolab.2007.06.011
中图分类号：
TP [自动化技术、计算机技术];
学科分类号：
0812 ;
摘要：
A quantitative model was developed to predict the EC50 of nucleoside by the gene expression programming (GEP). Each kind of compound was represented by several calculated structural descriptors involving constitutional, topological, geometrical, electrostatic and quantum-chemical features of the compound. The GEP method produced a nonlinear quantitative model of the five-descriptor with a correlation coefficient and a mean error of 0.91 and 0.41 for the training set, 0.63 and 0.67 for the test set, respectively. It is shown that the GEP predicted results are in good agreement with experimental ones, better than those of the support vector machine. (c) 2007 Elsevier B.V. All rights reserved.
引用
收藏
页码：15 / 24
页数：10
相关论文
共 50 条
  • [1] Comparative quantitative structure-activity relationship studies on anti-HIV drugs
    Garg, R
    Gupta, SP
    Gao, H
    Babu, MS
    Debnath, AK
    Hansch, C
    CHEMICAL REVIEWS, 1999, 99 (12) : 3525 - 3601
  • [2] STUDY ON ANTI-HIV ACTIVITY OF DIARYLANILINE DERIVATIVES USING QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP (QSAR)
    Arief, Ihsanul
    Armunanto, Ria
    Setiaji, Bambang
    INDONESIAN JOURNAL OF CHEMISTRY, 2013, 13 (02) : 129 - 135
  • [3] A quantitative structure–activity relationship study of anti-HIV activity of substituted HEPT using nonlinear models
    Hadi Noorizadeh
    Sami Sajjadifar
    Abbas Farmany
    Medicinal Chemistry Research, 2013, 22 : 5442 - 5452
  • [4] A quantitative structure-activity relationship study of anti-HIV activity of substituted HEPT using nonlinear models
    Noorizadeh, Hadi
    Sajjadifar, Sami
    Farmany, Abbas
    MEDICINAL CHEMISTRY RESEARCH, 2013, 22 (11) : 5442 - 5452
  • [5] Comparative quantitative structure-activity relationship studies on anti-HIV drugs (vol 99, pg 3525, 1999)
    Garg, R
    Gupta, SP
    Gao, H
    Babu, MS
    Debnath, AK
    Hansch, C
    CHEMICAL REVIEWS, 2002, 102 (09) : 3213 - 3213
  • [6] Quantitative structure–activity relationship studies of diarylpyrimidine derivatives as anti-HIV drugs using new three-dimensional structure descriptors
    Jianbo Tong
    Li Zhong
    Xiang Zhao
    Shuling Liu
    Ping Wang
    Medicinal Chemistry Research, 2014, 23 : 1634 - 1642
  • [7] Structure-activity relationship study on anti-HIV 6-desfluoroquinolones
    Tabarrini, Oriana
    Massari, Serena
    Daelemans, Dirk
    Stevens, Miguel
    Manfroni, Giuseppe
    Sabatini, Stefano
    Balzarini, Jan
    Cecchetti, Violetta
    Pannecouque, Christophe
    Fravolini, Arnaldo
    JOURNAL OF MEDICINAL CHEMISTRY, 2008, 51 (17) : 5454 - 5458
  • [8] Quantitative structure-activity relationship studies of diarylpyrimidine derivatives as anti-HIV drugs using new three-dimensional structure descriptors
    Tong, Jianbo
    Zhong, Li
    Zhao, Xiang
    Liu, Shuling
    Wang, Ping
    MEDICINAL CHEMISTRY RESEARCH, 2014, 23 (04) : 1634 - 1642
  • [9] A structure-activity relationship study of HEPT-analog compounds with anti-HIV activity
    Alves, CN
    Pinheiro, JC
    Camargo, AJ
    Ferreira, MMC
    da Silva, ABF
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 2000, 530 (1-2): : 39 - 47
  • [10] Structure-activity relationship study of phenylpyrazole derivatives as a novel class of anti-HIV agents
    Mizuhara, Tsukasa
    Kato, Takayuki
    Hirai, Atsushi
    Kurihara, Hideki
    Shimada, Yaguhiro
    Taniguchi, Masahiko
    Maeta, Hideki
    Togami, Hiroaki
    Shimura, Kazuya
    Matsuoka, Masao
    Okazaki, Shiho
    Takeuchi, Tomoki
    Ohno, Hiroaki
    Oishi, Shinya
    Fujii, Nobutaka
    BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2013, 23 (16) : 4557 - 4561
12345