Modeling the Property of Compounds from Structure: Statistical Methods for Models Validation
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CONTRIBUTORS:
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CONFERENCE NAME:
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CONF. LOCATION:
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Plovdiv, Bulgaria
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CONFERENCE YEAR:
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2007
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PUB TYPE:
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Conference Presentation
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SUBJECT(S):
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chemistry - computational; informatics - applied; informatics - databases; mathematics - statistics; medicine - informatics; research - methodology
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DISCIPLINE:
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Chemistry
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HTTP:
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http://lori.academicdirect.org/works/?id=124
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LANGUAGE:
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English
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PUB ID:
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103-436-074
(Last edited on
2007/07/08 09:36:41 GMT-6)
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SPONSOR(S):
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ABSTRACT:
A molecular descriptors family on structure-property relationships study (MDF-SPR) was conducted in order to model the boiling points of alkanes using the compounds structure information.
The alkanes from C3 to C9 were included into study. Two MDF-SPR models, one with one descriptor and other with two descriptors, were identified. The estimation and prediction of the MDF-SPR models were analyzed. The methods used for validation of the obtained MDF-SPR models are presented.
The correlated correlation analysis was using in order to compare the performances of the obtained MDF-SPR models and of the MDF-SPR models comparing with previous reported model. The Steiger’s Z test [1] at a significance level of 5% was applied.
The statistical analysis of the obtained MDF-SPR models demonstrated that the model with two descriptors has greater abilities in estimation and prediction compared with the model with one descriptor. More, the MDF-SPR model with two descriptors has greater abilities in estimation comapring with previous reported model. These observations were also sustained by the results of correlated-correlation analysis.
The multi-varied MDF-SPR model can be used in order to predict the property of interest of studied alkanes without any experiments and measurements, by using the MDF SPR Predictor application [2].
Refs
1. J. H. Steiger, Psychol. Bull. 87 (1980) 245.
2. ***, MDF SPR-SAR Predictor, © 2005, Virtual Library of Free Software [cited 2006 March]. Available from: URL: http://vl.academicdirect.org/molecular_topology/mdf_findings/sar
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STATISTICS
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