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Embedded Molecular Geometry and Molecular Topology Approach for Structure - Activity Relationships

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CONTRIBUTORS:
  Author Lorentz JANTSCHI (Technical University of Cluj-Napoca)
  Author Sorana D. BOLBOACA (Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca)
CONFERENCE TITLE:
  Strasbourg Summer School on Chemoinformatics
CONF. LOCATION: None
YEAR: 2008
PUB TYPE: Conference Paper
SUBJECT(S): chemistry - biochemistry; chemistry - computational; mathematics - modeling; mathematics - statistics
DISCIPLINE: Chemistry
HTTP: http://lori.academicdirect.org/works/?f=188
LANGUAGE: English
PUB ID: 103-444-408 (Last edited on 2011/01/14 02:23:25 US/Mountain)
SPONSOR(S):
 
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, [1]), descriptors pool inheritance, mutation, selection, and crossover (see [2]), 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 [3]). The obtained relationships links the structure with the measured activity/property through the meaning of every descriptor included into the relationship (see [4]). 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.
References:
[1] Jšntschi L, Bolboac„ SD. Int J Quant Chem, 107(8), 1736-1744, 2007.
[2] Jšntschi L, Bolboac„ SD, Diudea MV. Int J Mol Sci, 8(11), 1125-1157, 2007.
[3] Jšntschi L, Bolboac„ SD. Int J Mol Sci, 8(3), 189-203, 2007.
[4] Bolboac„ SD, Jšntschi L, Chem Biol Drug Des, 71(2), 173-179, 2008.
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