Lorentz JÄNTSCHI (lori) works ?id=132
- [id] => 132
- [recorddate] => 2007:04:30:17:08:30
- [lastupdate] => 2007:04:30:17:08:30
- [type] => conference
- [place] => Plovdiv, Bulgaria
- [subject] => chemistry - computational; informatics - applied; informatics - databases; mathematics - statistics; medicine - informatics; research - methodology
- [relatedworks] => N/A
- [file] => ?f=132
- [mime] => application/pdf
- [size] => 1474294
- [pubname] => Institute of General and Inorganic Chemistry
- [pubinfo] => Bulgarian Academy of Sciences [http://sizemat.igic.bas.bg]
- [pubkey] => FP6: EC-INCO-CT-2005-016414 Specific Support Action
- [workinfo] => p. 71, April 19-21
- [year] => 2007
- [title] => Modeling the property of compounds from structure: statistical methods for models validation
- [authors] => Sorana D. BOLBOACĂ, Lorentz JÄNTSCHI
- [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  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 .
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
- [keywords] => Structure-activity relationships (SARs); Method validation; Method evaluation; Molecular Descriptors Family (MDF)
- [acknowledgment] => The research was partly supported by UEFISCSU Romania through projects ET36/2005 & ET108/2006.