Prediction of the permeability of neutral drugs inferred from their solvation properties
| Autor: | Edoardo Milanetti, Domenico Raimondo, Anna Tramontano |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2016 |
| Předmět: |
0301 basic medicine
Statistics and Probability computer.software_genre Biochemistry Permeability Structure-Activity Relationship 03 medical and health sciences Molecular dynamics Drug Discovery Humans Molecule Molecular Biology CACO-2 CELL-PERMEABILITY BLOOD-BRAIN-BARRIER MEMBRANE-PERMEABILITY MOLECULAR-DYNAMICS ORAL ABSORPTION Supplementary data Drug discovery Chemistry Solvation Water Experimental data Original Papers Structural Bioinformatics Computer Science Applications Computational Mathematics Permeability (earth sciences) 030104 developmental biology Computational Theory and Mathematics Data mining Caco-2 Cells Biological system computer Algorithms Human colon |
| Zdroj: | Bioinformatics |
| Popis: | Motivation: Determination of drug absorption is an important component of the drug discovery and development process in that it plays a key role in the decision to promote drug candidates to clinical trials. We have developed a method that, on the basis of an analysis of the dynamic distribution of water molecules around a compound obtained by molecular dynamics simulations, can compute a parameter-free value that correlates very well with the compound permeability measured using the human colon adenocarcinoma (Caco-2) cell line assay. Results: The method has been tested on twenty-three neutral drugs for which a consistent set of experimental data is available. We show here that our method reproduces the experimental data better than other existing tools. Furthermore it provides a detailed view of the relationship between the hydration and the permeability properties of molecules. Contact: anna.tramontano@uniroma1.it Supplementary information: Supplementary data are available at Bioinformatics online. |
| Databáze: | OpenAIRE |
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