{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,3,3]],"date-time":"2026-03-03T11:55:20Z","timestamp":1772538920994,"version":"3.50.1"},"reference-count":60,"publisher":"Oxford University Press (OUP)","issue":"8","license":[{"start":{"date-parts":[[2016,10,12]],"date-time":"2016-10-12T00:00:00Z","timestamp":1476230400000},"content-version":"vor","delay-in-days":307,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2016,4,15]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>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.<\/jats:p><jats:p>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.<\/jats:p><jats:p>Contact: \u00a0anna.tramontano@uniroma1.it<\/jats:p><jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/btv725","type":"journal-article","created":{"date-parts":[[2015,12,12]],"date-time":"2015-12-12T01:49:22Z","timestamp":1449884962000},"page":"1163-1169","source":"Crossref","is-referenced-by-count":26,"title":["Prediction of the permeability of neutral drugs inferred from their solvation properties"],"prefix":"10.1093","volume":"32","author":[{"given":"Edoardo","family":"Milanetti","sequence":"first","affiliation":[{"name":"1 Department of Physics, Sapienza Universit\u00e0 di Roma, Rome 00185, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Domenico","family":"Raimondo","sequence":"additional","affiliation":[{"name":"1 Department of Physics, Sapienza Universit\u00e0 di Roma, Rome 00185, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anna","family":"Tramontano","sequence":"additional","affiliation":[{"name":"1 Department of Physics, Sapienza Universit\u00e0 di Roma, Rome 00185, Italy"},{"name":"2 Institute Pasteur \u2013 Fondazione Cenci Bolognetti, Rome, 00161, Italy"},{"name":"3 Center for Life Nano Science @Sapienza, Istituto Italiano di Tecnologia, Sapienza Universit\u00e0 di Roma, Rome, 00185, Italy"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"286","published-online":{"date-parts":[[2015,12,10]]},"reference":[{"key":"2023020112011783200_btv725-B1","doi-asserted-by":"crossref","first-page":"234505","DOI":"10.1063\/1.2121687","article-title":"A general purpose model for the condensed phases of water: TIP4P\/2005","volume":"123","author":"Abascal","year":"2005","journal-title":"J. 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