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MEDV‐13 for QSAR Studies on the COX‐2 Inhibition by Indomethacin Amides and Esters
Author(s) -
Liu ShuShen,
Yin ChunSheng,
Shi YunYu,
Cai ShaoXi,
Li ZhiLiang
Publication year - 2001
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.20010190808
Subject(s) - chemistry , quantitative structure–activity relationship , principal component analysis , electronegativity , loo , amide , correlation coefficient , stereochemistry , principal component regression , computational chemistry , molecular descriptor , organic chemistry , artificial intelligence , statistics , mathematics , computer science
A molecular electronegativity distance vector based on 13 atomic types (MEDV‐13), is a descriptor for predicting the biological activities of molecules based on the quantitative structure‐activity relationship (QSAR). The MEDV‐13 with 91 descriptors is employed to describe the structures of a series of selective cyclooxygenase‐2 (COX‐2) inhibitors including 16 indomethacin and its amide and ester derivatives (ImAE). A principal component regression (PCR) is used to derive a QSAR model relating the biological activities expressed by p/C 50 values to the MEDV‐13. With the number of principal components of 6, the correlation coefficient ( R ) and the root mean square error ( RMS ) are 0.9245 and 0.1682 in modeling stage, and 0.8417 and 0.2389 in leave‐one‐out prediction step, respectively.