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Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships
Technical University, Cluj-Napoca, 15 Constantin Daicoviciu, 400020 Cluj-Napoca, Romania
“Iuliu Haţieganu” University of Medicine and Pharmacy, 13 Emil Isac, 40023 Cluj-Napoca, Romania
* Author to whom correspondence should be addressed.
Received: 14 January 2007; Accepted: 2 March 2007 / Published: 9 March 2007
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
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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.
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.
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.