- [id] => 264
- [recorddate] => 2016:08:25:11:38:15
- [lastupdate] => 2016:08:25:11:38:15
- [type] => conference
- [place] => Varna, Bulgaria
- [subject] => chemistry - computational; chemistry - organic; informatics - models implementation; mathematics - modeling; mathematics - statistics
- [relatedworks] =>
- 2 (average):
- Modeling the octanol-water partition coefficient of substituted phenols by the use of structure information, ?id=107
- Linear regression modeling and validation strategies for structure-activity relationships, ?id=275
- Parameterizing the influence of the atom type on highly symmetry structures, ?id=285
- Full factorial analysis on one-cage pentagonal faced nanostructures, ?id=292

- 4 (some):
- Molecular hyperstructures with high symmetry, ?id=169
- From mathematical chemistry to quantum and medicinal chemistry, ?id=186
- The relationship between energy calculations and boiling points of n-alkanes, ?id=231
- Diagnostic of a QSPR model: aqueous solubility of drug-like compounds, ?id=232
- Distributing correlation coefficients of linear structure-activity/property models, ?id=242
- Molecular modeling in compounds series with descriptors families, ?id=297
- Study of geometrical shaping of linear chained polymers stabilized as helixes, ?id=300

- 2 (average):
- [file] => ?f=264
- [mime] => application/pdf
- [size] => 154828
- [pubname] => International Conference on Bioinformatics and Computational Biology, BIOCOMP BG 2012, September 20-21, 2012
- [pubinfo] => University of Plovdiv
- [workinfo] => Poster P37
- [year] => 2012
- [title] => The effects on sensitivity of the structure-activity models
- [authors] => Sorana D. BOLBOACĂ, Lorentz JÄNTSCHI
- [abstract] =>

An analysis to identify the effects of standardized residuals, hat-matrix and Cook's distance on the sensitivity of regression structure-activity models was conducted.

A sample of 250 phenolic compounds with measured toxicity on Tetrahymena pyriformis was the input data of the analysis.

Simple linear models was identify to estimated toxicity as function of LUMO (energy of the lowest unoccupied molecular orbital) and octanol/water partition coefficient expressed in logarithm scale.

To accomplish the aim of the research the compounds identified with values of residual, hat-matrix leverage and Cook's distance higher than thresholds were remove and the model was rebuilt.

An assessment of the models was conducted in order to identify which approach is able to identify compounds with significant influence on the QSAR model. - [keywords] => sensitivity; standardized residuals; hat-matrix; Cook's distance