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The study of the RASMS method on the QSAR of three kinds of drugs
Author(s) -
Tong Jianbo,
Zhong Li,
Liu Shuling,
Zhao Xiang,
Chang Jia
Publication year - 2014
Publication title -
journal of chemometrics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.47
H-Index - 92
eISSN - 1099-128X
pISSN - 0886-9383
DOI - 10.1002/cem.2584
Subject(s) - quantitative structure–activity relationship , traditional medicine , management science , chemistry , stereochemistry , medicine , engineering
Random sampling analysis on molecular surface (RASMS) method was applied to three series of drugs' quantitative structure–activity relationship that were molded by multiple linear regression. The correlation coefficients ( R cum 2 ) and cross‐validation correlation coefficients ( Q CV 2 ) obtained by the models built were 0.834 and 0.748 for the 44 anti‐tuberculotic derivatives, 0.961 and 0.781 for the 41 HIV‐1 reverse transcriptase inhibitors, and 0.824 and 0.773 for the 38 phosphodiesterase inhibitors, respectively. Satisfactory results showed that information related to biological activity can be systemically expressed by RASMS. Copyright © 2013 John Wiley & Sons, Ltd.