title: Prediction of the permeability of neutral drugs inferred from their solvation properties.
abstract: 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.
  
  
  
  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.
  
  
  
  anna.tramontano@uniroma1.it
  
  
  
  Supplementary data are available at Bioinformatics online.
authors.affiliation: Department of Physics, Sapienza Università di Roma, Rome 00185, Italy.
authors.forename: Edoardo
authors.initials: E
authors.lastname: Milanetti
authors.affiliation: Department of Physics, Sapienza Università di Roma, Rome 00185, Italy.
authors.forename: Domenico
authors.initials: D
authors.lastname: Raimondo
authors.affiliation: Department of Physics, Sapienza Università di Roma, Rome 00185, Italy Institute Pasteur - Fondazione Cenci Bolognetti, Rome, 00161, Italy Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia, Sapienza Università di Roma, Rome, 00185, Italy.
authors.forename: Anna
authors.initials: A
authors.lastname: Tramontano
mesh_terms: D000465:Algorithms; D018938:Caco-2 Cells; D055808:Drug Discovery; D006801:Humans; D010539:Permeability; D013329:Structure-Activity Relationship; D014867:Water
chemical_list: D014867:Water