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Benefits of statistical molecular design, covariance analysis, and reference models in QSAR : a case study on acetylcholinesterase
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- Andersson, C. David (author)
- Umeå universitet,Kemiska institutionen
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- Hillgren, J. Mikael (author)
- Umeå universitet,Kemiska institutionen,Department of Chemistry and Molecular Biology - Medicinal Chemistry, University of Gothenburg
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- Lindgren, Cecilia (author)
- Umeå universitet,Kemiska institutionen
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- Akfur, Christine (author)
- Ekström, Fredrik (author)
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- (creator_code:org_t)
- 2014-10-29
- 2015
- English.
- In: Journal of Computer-Aided Molecular Design. - : Springer Science and Business Media LLC. - 0920-654X .- 1573-4951. ; 29:3, s. 199-215
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Scientific disciplines such as medicinal- and environmental chemistry, pharmacology, and toxicology deal with the questions related to the effects small organic compounds exhort on biological targets and the compounds' physicochemical properties responsible for these effects. A common strategy in this endeavor is to establish structure-activity relationships (SARs). The aim of this work was to illustrate benefits of performing a statistical molecular design (SMD) and proper statistical analysis of the molecules' properties before SAR and quantitative structure-activity relationship (QSAR) analysis. Our SMD followed by synthesis yielded a set of inhibitors of the enzyme acetylcholinesterase (AChE) that had very few inherent dependencies between the substructures in the molecules. If such dependencies exist, they cause severe errors in SAR interpretation and predictions by QSAR-models, and leave a set of molecules less suitable for future decision-making. In our study, SAR- and QSAR models could show which molecular sub-structures and physicochemical features that were advantageous for the AChE inhibition. Finally, the QSAR model was used for the prediction of the inhibition of AChE by an external prediction set of molecules. The accuracy of these predictions was asserted by statistical significance tests and by comparisons to simple but relevant reference models.
Subject headings
- MEDICIN OCH HÄLSOVETENSKAP -- Medicinska och farmaceutiska grundvetenskaper -- Läkemedelskemi (hsv//swe)
- MEDICAL AND HEALTH SCIENCES -- Basic Medicine -- Medicinal Chemistry (hsv//eng)
Keyword
- Acetylcholinesterase
- AChE
- Quantitative structure-activity relationship
- QSAR
- Statistical molecular sign
- SMD
- Covariance matrix
- Descriptors
- Correlation
Publication and Content Type
- ref (subject category)
- art (subject category)
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