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

International Journal of Molecular Sciences

Lorentz Jäntschi¹ 

[1] Technical University, Cluj-Napoca, 15 Constantin Daicoviciu, 400020 Cluj-Napoca, Romania E-mail:

关键词: Molecular Descriptors Family (MDF);    Structure Property Relationships (SPR);    Structure Activity Relationships (SAR);    Activity/Property Modeling;    Chemical Compounds;    Open System;   

DOI  :  10.3390/i8030189

来源: mdpi

【 摘 要 】

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.

【 授权许可】

Unknown   
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