Name
Title | ||
|---|---|---|
Prediction of the permeability of neutral drugs inferred from their solvation properties. |
Abstract | ||
|---|---|---|
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. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1093/bioinformatics/btv725 | BIOINFORMATICS |
Field | DocType | Volume |
Data mining,Drug discovery,Experimental data,Computer science,Molecule,Solvation,Molecular dynamics,Permeability (electromagnetism),Bioinformatics | Journal | 32 |
Issue | ISSN | Citations |
8 | 1367-4803 | 0 |
PageRank | References | Authors |
0.34 | 5 | 3 |
Name | Order | Citations | PageRank |
|---|---|---|---|
| Edoardo Milanetti | 1 | 0 | 0.34 |
| Domenico Raimondo | 2 | 11 | 2.21 |
| Anna Tramontano | 3 | 191 | 14.13 |