Lorentz JÄNTSCHI (lori) works ?id=180
- [id] => 180
- [recorddate] => 2008:08:04:16:56:53
- [lastupdate] => 2008:08:04:16:56:53
- [type] => conference
- [place] => Obernai, France
- [subject] => chemistry - biochemistry; chemistry - computational; mathematics - modeling; mathematics - statistics
- [relatedworks] =>
- 2 (average):
- A structural modelling study on marine sediments toxicity, ?id=160
- Dependence between determination coefficient and number of regressors: a case study on retention times of mycotoxins, ?id=235
- 4 (some):
- QSAR study on dipeptide ace inhibitors, ?id=61
- Molecular descriptors family on structure activity relationships 2. Insecticidal activity of neonicotinoid compounds, ?id=70
- Molecular descriptors family on structure activity relationships 3. Antituberculotic activity of some polyhydroxyxanthones, ?id=71
- Modeling herbicidal activity of a substituted triazines class by integration of compounds complex structural information, ?id=93
- Statistics for QSAR validation, ?id=184
- Computer assisted geometry optimization for in silico modeling, ?id=244
- Distribution fitting 12. Sampling distribution of compounds abundance from plant species measured by instrumentation. application to plants metabolism classification, ?id=250
- QSAR study on testosterone derivatives, ?id=288
- Property-property relationships for monosaccharides, ?id=301
- Understanding the chromatographic properties and cytotoxicity of hidrazinoselenazole compounds by computational study, ?id=309
- Structure-property relationships for solubility of monosaccharides, ?id=313
- [file] => ?f=180
- [mime] => application/pdf
- [size] => 70753
- [pubname] => Strasbourg Summer School on Chemoinformatics
- [pubinfo] => Louis Pasteur University
- [pubkey] => June 22-25
- [workinfo] => #8
- [year] => 2008
- [title] => Embedded molecular geometry and molecular topology approach for structure - activity relationships
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
- [abstract] =>
We report an integrated system that uses structure information and measured activity/property data (called MDF-SAR, from Molecular Descriptors Family on Structure-Activity Relationships) designed for structure-activity relationship (SAR) studies. The MDF-SAR system integrates structure descriptors generation (using MDF approach, ), descriptors pool inheritance, mutation, selection, and crossover (see ), in order to obtain multi-varied structure-activity/property relationships. More than thirty sets of biologically active compounds were investigated using MDF-SAR methodology (see ). The obtained relationships links the structure with the measured activity/property through the meaning of every descriptor included into the relationship (see ). The best performing MDF-SAR model with one descriptor was identified, analyzed and assessed as first step in modelling process. The multiple MDF-SAR regression models were identified, analyzed and assessed when the simple linear regression MDF-SAR model was not satisfactory and when the sample size allowed this analysis. The results showed that almost never the descriptor used by the best simple MDF-SAR model was not found again when pairs of descriptors were used for characterization of the link between compounds structure and property/activity on interest.
 Jäntschi L, Bolboacã SD. Int J Quant Chem, 107(8), 1736-1744, 2007.
 Jäntschi L, Bolboacã SD, Diudea MV. Int J Mol Sci, 8(11), 1125-1157, 2007.
 Jäntschi L, Bolboacã SD. Int J Mol Sci, 8(3), 189-203, 2007.
 Bolboacã SD, Jäntschi L, Chem Biol Drug Des, 71(2), 173-179, 2008.
- [keywords] => Structure - activity relationships; genetic algorithms; models analysis
- [acknowledgment] => [MDF] The MDF project was supported through ET36 research project (2005-2007). [MDF-SAR] The MDF-SAR of MDF is supported through ET108 project (2006-2008).