Holographic QSAR of selected esters.
The HQSAR (Holographic QSAR) method, which has been recently developed, can offer the ability to rapidly and easily generate QSAR models of high statistical quality and predictive value. HQSAR analysis requires selecting values for parameters that specify the size of the hologram that is to be used, and the size and type of fragment substructures that are to be encoded. The color coding is provided by HQSAR to reflect which molecular fragments may be important contributors to the biological activity. In this work, we studied the quantitative structure activity relationship of selected esters using the HQSAR method. A robust HQSAR model with r(2) (non-cross-validated regression coefficient) of 0.981 and q(2) (cross-validated regression coefficient) of 0.912, was developed after optimizing the fragment size and the hologram length. The color coding analysis, which has rarely been reported before, was done here to explain the outlier successfully.
Chen
Da
D
State Key Laboratory of Pollution Control and Resources Reuse, The School of Environment, Nanjing University, Nanjing 210093, PR China. dachen1979@yahoo.com.cn
Yin
Chunsheng
C
Wang
Xiaodong
X
Wang
Liansheng
L
D000818:Animals; D004952:Esters / Q000737:chemistry* / Q000633:toxicity; D006696:Holography; D008958:Models, Molecular; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D013769:Tetrahymena pyriformis / Q000187:drug effects / Q000254:growth & development
D004952:Esters