prediction protein binding of drugs using abraham ionic parameters
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Predicting Protein Binding of Drugs Using Abraham Parameters: Effect of Ionization
Background and purpose: Protein binding (PB) is an important pharmacokinetic parameter in drug discovery and development. In past years Abraham parameters were used to predict some physicochemical and pharmacokinetic properties of drugs. But in these cases, the ionization of drugs in blood pH (7.4) was ignored. Recently, Abraham parameters of chemical compounds in ionized form are proposed. Als...
full textSolubility prediction of drugs in water-cosolvent mixtures using Abraham solvation parameters.
PURPOSE To provide predictive cosolvency models, the Abraham solvation parameters of solutes and the solvent coefficients were combined with the Jouyban-Acree and the log-linear models. These models require two and one solubility data points to predict the solubility of drugs in water-cosolvent mixtures. Ab initio prediction methods also were employed and the results were discussed. METHOD Th...
full textPrediction of Protein Sub-Mitochondria Locations Using Protein Interaction Networks
Background: Prediction of the protein localization is among the most important issues in the bioinformatics that is used for the prediction of the proteins in the cells and organelles such as mitochondria. In this study, several machine learning algorithms are applied for the prediction of the intracellular protein locations. These algorithms use the features extracted from pro...
full textProtein binding of drugs.
Basic considerations involved in the interaction of drugs with proteins are reviewed. The important role of the concentration of unbound drug in determining therapeutic and toxicologic effects is emphasized. Ultra-filtration is suggested to be the method of choice for the determination of concentrations of unbound drug in plasma in clinical practice.
full textPrediction of kinase-inhibitor binding affinity using energetic parameters
The combination of physicochemical properties and energetic parameters derived from protein-ligand complexes play a vital role in determining the biological activity of a molecule. In the present work, protein-ligand interaction energy along with logP values was used to predict the experimental log (IC50) values of 25 different kinase-inhibitors using multiple regressions which gave a correlati...
full textProtein Binding Sites Prediction Using Ensembles
Protein molecules play essential roles in the living organisms. The knowledge about their functions is very important in order to design new drugs that could be used to control various processes in the organisms. The determination of the protein functions could be performed by detecting the binding sites where interactions between proteins occur. In this paper we focus on predicting the protein...
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Journal title:
research in pharmaceutical sciencesجلد ۷، شماره ۵، صفحات ۰-۰
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