A novel simple QSAR model for the prediction of anti-HIV activity using multiple linear regression analysis

被引：56

作者：

Afantitis, Antreas

Melagraki, Georgia

Sarimveis, Haralambos ^{[1
]}

Koutentis, Panayiotis A.

Markopoulos, John

Igglessi-Markopoulou, Olga

机构：

[1] Natl Tech Univ Athens, Sch Chem Engn, Athens, Greece

[2] Univ Cyprus, Dept Chem, CY-1678 Nicosia, Cyprus

[3] Univ Athens, Dept Chem, Athens, Greece

来源：

MOLECULAR DIVERSITY | 2006年 / 10卷 / 03期

关键词：

anti-HIV; HEPT derivatives; stepwise regression; MLR; QSAR;

D O I：

10.1007/s11030-005-9012-2

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

A quantitative-structure activity relationship was obtained by applying Multiple Linear Regression Analysis to a series of 80 1-[2-hydroxyethoxy-methyl]-6-(phenylthio) thymine (HEPT) derivatives with significant anti-HIV activity. For the selection of the best among 37 different descriptors, the Elimination Selection Stepwise Regression Method (ES-SWR) was utilized. The resulting QSAR model (R-CV(2) = 0.8160; S-PRESS = 0.5680) proved to be very accurate both in training and predictive stages.

引用

页码：405 / 414

页数：10

共 26 条

[11] Golbraikh Alexander, 2002, Mol Divers, V5, P231
[12] Relative hydrophobicity and lipophilicity of β-blockers and related compounds as measured by aqueous two-phase partitioning, octanol-buffer partitioning, and HPLC
Gulyaeva, N
Zaslavsky, A
Lechner, P
Chlenov, M
Chait, A
Zaslavsky, B
[J]. EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES, 2002, 17 (1-2) : 81 - 93
[13] Predicting anti-HIV activity: computational approach using a novel topological descriptor
Gupta, S
Singh, M
Madan, AK
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 2001, 15 (07) : 671 - 678
[14] Structure-activity correlation study of HIV-1 inhibitors: Electronic and molecular parameters
Hannongbua, S
Lawtrakul, L
Limtrakul, J
[J]. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN, 1996, 10 (02) : 145 - 152
[15] QSAR OF HIV INHIBITORS
HANSCH, C
ZHANG, LT
[J]. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 1992, 2 (09) : 1165 - 1169
[16] HANSH C, 1995, FUNDAMENTALS APPL CH
[17] Use of artificial neural networks in a QSAR study of anti-HIV activity for a large group of HEPT derivatives
Jalali-Heravi, M
Parastar, F
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 2000, 40 (01): : 147 - 154
[18] QSAR based on multiple linear regression and PLS methods for the anti-HIV activity of a large group of HEPT derivatives
Luco, JM
Ferretti, FH
[J]. JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES, 1997, 37 (02): : 392 - 401
[19] A NOVEL LEAD FOR SPECIFIC ANTI-HIV-1 AGENTS - 1-[(2-HYDROXYETHOXY)METHYL]-6-(PHENYLTHIO)THYMINE
MIYASAKA, T
TANAKA, H
BABA, M
HAYAKAWA, H
WALKER, RT
BALZARINI, J
DECLERCQ, E
[J]. JOURNAL OF MEDICINAL CHEMISTRY, 1989, 32 (12) : 2507 - 2509
[20] Osten D.W., 1998, Journal of Chemometrics, V2, P39

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