Next Article in Journal / Special Issue
Expression of VDAC Regulated by Extracts of Limonium sinense Ktze root Against CCl4-induced Liver Damage
Previous Article in Journal
Rheological Behaviors of Polyacrylonitrile/1-Butyl-3- Methylimidazolium Chloride Concentrated Solutions
Previous Article in Special Issue
An In Silico Method for Screening Nicotine Derivatives as Cytochrome P450 2A6 Selective Inhibitors Based on Kernel Partial Least Squares
Int. J. Mol. Sci. 2007, 8(3), 189-203; doi:10.3390/i8030189
Article

Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships

1
 and 2,*
Received: 14 January 2007; Accepted: 2 March 2007 / Published: 9 March 2007
(This article belongs to the Special Issue Interaction of Biological Molecules)
View Full-Text   |   Download PDF [110 KB, uploaded 19 June 2014]
Abstract: The aim of the paper is to present the results obtained by utilization of an originalapproach called Molecular Descriptors Family on Structure-Property (MDF-SPR) andStructure-Activity Relationships (MDF-SAR) applied on classes of chemical compoundsand its usefulness as precursors of models elaboration of new compounds with betterproperties and/or activities and low production costs. The MDF-SPR/MDF-SARmethodology integrates the complex information obtained from compound’s structure inunitary efficient models in order to explain properties/activities. The methodology has beenapplied on a number of thirty sets of chemical compounds. The best subsets of moleculardescriptors family members able to estimate and predict property/activity of interest wereidentified and were statistically and visually analyzed. The MDF-SPR/MDF-SAR modelswere validated through internal and/or external validation methods. The estimation andprediction abilities of the MDF-SPR/MDF-SAR models were compared with previousreported models by applying of correlated correlation analysis, which revealed that theMDF-SPR/MDF-SAR methodology is reliable. The MDF-SPR/MDF-SAR methodologyopens a new pathway in understanding the relationships between compound’s structure andproperty/activity, in property/activity prediction, and in discovery, investigation andcharacterization of new chemical compounds, more competitive as costs andproperty/activity, being a method less expensive comparative with experimental methods.
Keywords: Molecular Descriptors Family (MDF); Structure Property Relationships (SPR); Structure Activity Relationships (SAR); Activity/Property Modeling; Chemical Compounds; Open System Molecular Descriptors Family (MDF); Structure Property Relationships (SPR); Structure Activity Relationships (SAR); Activity/Property Modeling; Chemical Compounds; Open System
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Export to BibTeX |
EndNote


MDPI and ACS Style

Jäntschi, L.; Bolboacă, S.-D. Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships. Int. J. Mol. Sci. 2007, 8, 189-203.

AMA Style

Jäntschi L, Bolboacă S-D. Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships. International Journal of Molecular Sciences. 2007; 8(3):189-203.

Chicago/Turabian Style

Jäntschi, Lorentz; Bolboacă, Sorana-Daniela. 2007. "Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships." Int. J. Mol. Sci. 8, no. 3: 189-203.


Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert