Jiang_2013_Curr.Comput.Aided.Drug.Des_9_385

Reference

Title : CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors - Jiang_2013_Curr.Comput.Aided.Drug.Des_9_385
Author(s) : Jiang YR , Yang YY , Chen YL , Liang ZJ
Ref : Curr Comput Aided Drug Des , 9 :385 , 2013
Abstract :

A quantitative structure-activity relationship (QSAR) study has been carried out on acetylcholinesterase (AChE) inhibitors with comparative field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram quantitative structure-activity relationship (HQSAR). In order to investigate the effect of alignment on modeling and find out the best alignment strategy, three different alignment rules were applied to generate CoMFA and CoMSIA models. Statistical results of the highly significant models (CoMFA q(2) = 0.748, r(2) =0.996, predicted r(2) =0.789; CoMSIA q(2) =0.755, r(2) =0.973, predicted r(2) = 0.706; HQSAR q(2) = 0.884, r(2) = 0.973, predicted r(2) = 0.734) reveal considerable predictive ability. Analysis of the contour maps of CoMFA and CoMSIA models and the atomic contribution maps of HQSAR model may contribute to develop novel and potential AChE inhibitors.

PubMedSearch : Jiang_2013_Curr.Comput.Aided.Drug.Des_9_385
PubMedID: 24010934

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Citations formats

Jiang YR, Yang YY, Chen YL, Liang ZJ (2013)
CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors
Curr Comput Aided Drug Des 9 :385

Jiang YR, Yang YY, Chen YL, Liang ZJ (2013)
Curr Comput Aided Drug Des 9 :385