biostudies-otherUnknown5Zainab Ashimiyu-AbdusalamACS central science290-298https://www.ebi.ac.uk/biostudies/studies/MODEL2408070001biostudies-other30834317Zainab Ashimiyu-AbdusalamMiquel Duran-FrigolafalseMenichetti2019 - Drug−Membrane Permeability across Chemical Space<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">2024-08-07T00:00:00Z2025-07-14T17:00:11.394Z2025-03-31T13:27:54.466ZMODEL2408070001000213100000090002305000230130834317NCIT:C53237NCIT:C18218NCIT:C19408NCIT:C16309NCIT:C17429data_3869topic_3336topic_0154topic_3892topic_3474CHEMINF:000018PATO:0000970OBA_1000028acscentsci.8b00718?ref=recommendedacscentsci.8b00718eos2hbd