Comparative Molecular Field Analysis (CoMFA) of Phthalazine Derivatives as Phosphodiesterase IV Inhibitors

Chakraborti, A. K., Gopalakrishnan, B., Sobhi, M. E. and Malde A.K. (2003) Comparative Molecular Field Analysis (CoMFA) of Phthalazine Derivatives as Phosphodiesterase IV Inhibitors. Bioorganic & Medicinal Chemistry Letters, 13 15: 2473-2479. doi:10.1016/S0960-894X(03)00493-1


Author Chakraborti, A. K.
Gopalakrishnan, B.
Sobhi, M. E.
Malde A.K.
Title Comparative Molecular Field Analysis (CoMFA) of Phthalazine Derivatives as Phosphodiesterase IV Inhibitors
Journal name Bioorganic & Medicinal Chemistry Letters   Check publisher's open access policy
ISSN 0960-894X
Publication date 2003-01-01
Sub-type Article (original research)
DOI 10.1016/S0960-894X(03)00493-1
Volume 13
Issue 15
Start page 2473
End page 2479
Total pages 7
Place of publication Amsterdam
Publisher Elsevier
Language eng
Subject 030401 Biologically Active Molecules
030404 Cheminformatics and Quantitative Structure-Activity Relationships
Abstract A comparative molecular field analysis (CoMFA) of phthalazine class of phosphodiesterase IV (PDE IV) inhibitors has been performed to correlate their chemical structures with their observed biological activity. A statistically valid model with good correlative and predictive power is reported. The leave one out cross-validation study gave cross-validation r2cv of value 0.507 at six optimum components and conventional r2 of value 0.98. The predictive ability of the model was tested by predicting the seven molecules belonging to the test set giving predictive correlation coefficient of 0.59. This model is potentially helpful in the design of novel and more potent PDE IV inhibitors.
Q-Index Code C1
Q-Index Status Provisional Code
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collections: Excellence in Research Australia (ERA) - Collection
School of Chemistry and Molecular Biosciences
 
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