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CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors

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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 q2 = 0.748, r2 =0.996, predicted r2 =0.789; CoMSIA q2 =0.755, r2 =0.973, predicted r2 = 0.706; HQSAR q2 = 0.884, r2 = 0.973, predicted r2 = 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.
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Keywords: AChE inhibitors; CoMFA; CoMSIA; HQSAR; QSAR; atom-fit alignment; database alignment; multi-fit alignment

Document Type: Research Article

Publication date: September 1, 2013

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  • Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.
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