A quantitative structure-property relationship (QSPR) analysis of aliphatic alcohols is presented. Four physicochemical properties were studied: boiling point (BP), n-octanol-water partition coefficient (lg P(OW)), water solubility (lg W) and the chromatographic retention indices (RI) on different polar stationary phases. In order to investigate the quantitative structure-property relationship ...

Quantitative structure–property/activity relationships (QSPRs/QSARs) are a component of modern natural science. The system self-consistent models is specific approach to build up QSPR/QSAR. A group refractive index for different distributions in training and test sets compared. This comparison basis formulate the models. so-called ideality correlation (IIC) has been used improve predictive pote...

Quantitative structure-activity relationship (QSAR) correlations have been widely applied for biological activities over several decades.1-7 Also, many applications of quantitative structure-property relationships (QSPR) are known in analytical chemistry.3,8-14 For instance, we recently successfully used15 our CODESSA (ComprehensiVe Descriptors for Structural and Statistical Analysis) QSPR prog...

Drugs acting on the central nervous system (CNS) have to cross the blood-brain barrier (BBB) in order to perform their pharmacological actions. Passive BBB diffusion can be partially expressed by the blood/ brain partition coefficient (logBB). As the experimental evaluation of logBB is time and cost consuming, theoretical methods such as quantitative structure-property relationships (QSPR) can ...

The aim of the present paper is to present the methodology of the molecular descriptors family (MDF) as an integrative tool in molecular modeling and its abilities as a multivariate QSAR/QSPR modeling tool. An algorithm for extracting useful information from the topological and geometrical representation of chemical compounds was developed and integrated to calculate MDF members. The MDF method...

The paper presents a unitary approach of the use of a Molecular Descriptors Family in structure-property/activity relationships, particularly in modelling the chromatographic retention times of polychlorinated biphenyls. Starting from molecular structure, viewed as a graph, and considering the bonds and bond types, atom types and often the 3D geometry of the molecule, a huge family of molecular...

Abstract A topological descriptor is a mathematical illustration of molecular construction that relates particular physicochemical properties primary structure as well its depiction. Topological co-indices are usually applied for quantitative actions relationships (QSAR) and structures property (QSPR). descriptors which considered the noncontiguous vertex set. We study accompanying some renowne...

Experimental data of partial molar volumes of amino acids and small peptides were compiled from several publications and enabled us to perform a predicative analysis based on quantitative structure-property relationships (QSPR). Based on the simplest level of the descriptors, the new method has high accuracy and was found to be more reliable when compared to the latter QSPR method based on topo...

Quantitative Structure Activity/Property Relationship (QSAR/QSPR) model development is a complex and time-consuming procedure involving data gathering and preparation. It plays an important role in the drug discovery pipeline, which still is mostly done manually. The current paper describes the automated workflow support of the OpenMolGRID system and provides a case study for the automation of ...

quantitative structure-property relationship (qspr) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (smf) method. the adsorption capacity of activated carbon (gr/100grc) for 150 aliphatic alcohols onto activated carbon (ac) is studied under equilibrium conditions. forward and backwards stepwise regression variable ...