Lorentz JÄNTSCHI and Sorana BOLBOACA (2007) Results from the Use of Molecular Descriptors Family on Structure Property/Activity Relationships

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

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CONTRIBUTORS:

	Author:	Lorentz JÄNTSCHI (Technical University of Cluj-Napoca)
	Author:	Sorana BOLBOACA (Iuliu Hatieganu University of Medicine and Pharmacy Cluj-Napoca)

JOURNAL:

International Journal of Molecular Sciences, 8(3), 189 - 203.

YEAR:

2007

PUB TYPE:

Journal Article

SUBJECT(S):

chemistry - computational; chemistry - organic; informatics - applied; informatics - databases; informatics - models implementation; informatics - web programming; research - evaluation

DISCIPLINE:

Biochemistry

HTTP:

http://lori.academicdirect.org/works/?f=121

LANGUAGE:

English

PUB ID:

103-435-833 (Last edited on 2007/07/03 09:09:50 GMT-6)

SPONSOR(S):

ABSTRACT:
The aim of the paper is to present the results obtained by utilization of an original approach called Molecular Descriptors Family on Structure-Property (MDF-SPR) and Structure-Activity Relationships (MDF-SAR) applied on classes of chemical compounds and its usefulness as precursors of models elaboration of new compounds with better properties and/or activities and low production costs. The MDF-SPR/MDF-SAR methodology integrates the complex information obtained from compound’s structure in unitary efficient models in order to explain properties/activities. The methodology has been applied on a number of thirty sets of chemical compounds. The best subsets of molecular descriptors family members able to estimate and predict property/activity of interest were identified and were statistically and visually analyzed. The MDF-SPR/MDF-SAR models were validated through internal and/or external validation methods. The estimation and prediction abilities of the MDF-SPR/MDF-SAR models were compared with previous reported models by applying of correlated correlation analysis, which revealed that the MDF-SPR/MDF-SAR methodology is reliable. The MDF-SPR/MDF-SAR methodology opens a new pathway in understanding the relationships between compound’s structure and property/activity, in property/activity prediction, and in discovery, investigation and characterization of new chemical compounds, more competitive as costs and property/activity, being a method less expensive comparative with experimental methods.

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