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

Abstract

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.

Improved superaugmented eccentric connectivity indices for QSAR/QSPR part I: development and evaluation

“…The inherent problem in the study of structure-property/activity relationships focuses on the quantification/characterization of chemical structure. During the early 19th century, characterization of molecular structure with activity, and/or property of chemical compound, was performed by applying quantitative structure-activity/ property relationship (QSAR/QSAPR) methodologies and other mathematical approaches of linking chemical structure and activity/property in a quantitative manner (Hansch, 1969;Jäntschi and Bolboacȃ, 2007). During the last decade, several scientific researches have been focused on studying how to catch and convert-by a theoretical pathway-the information encoded in the molecular structure into one or more numbers-called molecular descriptors-used to establish quantitative relationship between structure biological activities and other experimental properties (Todeschini, 2000).…”

A Structural Modelling Study on Marine Sediments Toxicity

“…The MDF SARs approach proved its estimated ability and predictive power on classes of compounds with different activity or property [11][12][13][14][15][16][17][18][19]. The steps applied in molecular modelling were as follows [10]: o Step 1: Bi-and tri-dimensional representation of the investigated ordnance compounds.…”

“…The MDF SARs approach proved its estimated ability and predictive power on classes of compounds with different activity or property [11][12][13][14][15][16][17][18][19]. The steps applied in molecular modelling were as follows [10]: o Step 1: Bi-and tri-dimensional representation of the investigated ordnance compounds. This task was done by using a molecular modelling software, HyperChem; o Step 2: Preparation of the compounds for modelling, optimization of geometry and creation of the file with experimental data; o Step 3: Construction, generation, calculation and filtration of the molecular descriptors family.…”

“…The toxicities of the ordnance compounds on the investigated marine species were modelled by using the molecular descriptors family on the structure-activity relationships (MDF SARs) [10]. The MDF SARs approach proved its estimated ability and predictive power on classes of compounds with different activity or property [11][12][13][14][15][16][17][18][19].…”

E-learning and e-evaluation: A Case Study

“…Thus, Structure-Property-Activity Relationships (SPARs) must deal with certainties (such as molecular topology), uncertainties (such as molecular geometry), relativities (such as biological activities) and evidences (such as physical and chemical quantitative properties). The Molecular Descriptors Family (MDF) is an original structure-based approach [5] which generates for given structure(s) a huge pool of quantum based [6] descriptors of structure (indices) using a unitary methodology [7] that incorporated both topological and geometrical approaches. SPARs MDF methodology [8] uses a genetic algorithm [9] in order to obtain so called MDF-SPARs (structure-property or structure-activity relationships with Molecular Descriptors Family members relating the structure …”