Statistical Approach of Structure-Activity Relationships: A Case Study
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CONTRIBUTORS:
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CONFERENCE TITLE:
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CONF. LOCATION:
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None
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YEAR:
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2008
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PUB TYPE:
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Conference Paper
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SUBJECT(S):
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chemistry - general; informatics - applied; mathematics - modeling; mathematics - statistics
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DISCIPLINE:
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Chemistry
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HTTP:
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http://lori.academicdirect.org/works/?f=189
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LANGUAGE:
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English
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PUB ID:
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103-444-409
(Last edited on
2008/08/04 08:14:17 GMT-6)
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SPONSOR(S):
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ABSTRACT:
An integrated system called Molecular Descriptors Family on Structure-Activity Relationships (MDF-SAR) was developed and used for analysis and quantification of the link between compounds’ structure and measured activity/property in order to obtain structure-activity relationships (SARs). The MDF-SAR approach is able to obtain simple as well as multiple linear regression models between structure (from quantum based descriptors [1] and measured activity/property using a genetic algorithm. The results obtained by using the MDF-SAR approach are online available [2]. A series of methods were proposed for assessment of the obtained models [3]. Starting with the proposed methods some client-server statistical software applications were developed. The statistical approach of structure-activity/property relationships included correlation analysis (Pearson, Spearman, Kendall and Gamma coefficients as parameters and associated significance levels), regression analysis (leave-one-out cross-validation and determination coefficients), and other inferential statistics (cross correlation coefficients, training vs. test experiment, correlated correlations analysis).
References:
[1] Jäntschi L, Bolboacã SD. Int J Quant Chem, 107(8), 1736-1744, 2007.
[2] Jäntschi L, Bolboacã SD, Diudea MV. Int J Mol Sci, 8(11), 1125-1157, 2007.
[3] Bolboacã SD, Jäntschi L, Env Chem Lett, DOI 10.1007/s10311-007-0119-9.
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STATISTICS
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