{"database":"biostudies-other","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["5"],"submitter":["Zainab Ashimiyu-Abdusalam"],"journal":["ACS central science"],"pagination":["290-298"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/MODEL2408070001"],"repository":["biostudies-other"],"additional_accession":["30834317"],"pubmed_authors":["Zainab Ashimiyu-Abdusalam","Miquel Duran-Frigola"]},"is_claimable":false,"name":"Menichetti2019 - Drug−Membrane Permeability across Chemical Space","description":"<p>Using Coarse Grained (CG) models, where several atoms are aggregated into a single bead, the authors obtain a set of 500,000 compounds with their simulated permeability across a single-component DOPC lipid bilayer. With this approach, the authors are able to cover a large and representative portion of the chemical space. We have used the data generated in this publication to train a simple regression model to predict compound permeability.</p><p><normal>Model Type:</normal> Predictive machine learning model.<br><normal>Model Relevance:</normal> Predicition of Passive permeability based on simulations <br><normal>Model Encoded by:</normal>  Miquel Duran-Frigola (Ersilia)<br><normal>Metadata Submitted in BioModels by:</normal> Zainab Ashimiyu-Abdusalam</p><p>Implementation of this model code by <a href=\"https://ersilia.io/\">Ersilia</a> is available here: <br><a href=\"https://github.com/ersilia-os/eos2hbd\">https://github.com/ersilia-os/eos2hbd</a></p><img src=\"https://www.ebi.ac.uk/biomodels/static-assets/images/ersilia-logo.png\" alt=\"Ersilia Logo\" width=\"150\">","dates":{"release":"2024-08-07T00:00:00Z","modification":"2025-07-14T17:00:11.394Z","creation":"2025-03-31T13:27:54.466Z"},"accession":"MODEL2408070001","cross_references":{"bao":["0002131","0000009","0002305","0002301"],"pubmed":["30834317"],"ncit":["NCIT:C53237","NCIT:C18218","NCIT:C19408","NCIT:C16309","NCIT:C17429"],"edam":["data_3869","topic_3336","topic_0154","topic_3892","topic_3474"],"cheminf":["CHEMINF:000018"],"pato":["PATO:0000970"],"unknown":["OBA_1000028","acscentsci.8b00718?ref=recommended","acscentsci.8b00718","eos2hbd"]}}