biostudies-otherUnknownZainab Ashimiyu-Abdusalamhttps://www.ebi.ac.uk/biostudies/studies/MODEL2408060002biostudies-otherSTATO:0000274Zainab Ashimiyu-AbdusalamMaeruf NassirfalseBeker2020 - Drug-likeness prediction based on Bayesian neural networks<p>To define drug-likeness, a set of 2136 approved drugs from DrugBank was taken as drug-like, and three negative datasets were selected from ZINC15 (19M), the Network of Organic Chemistry (6M) and ligands from the Protein Data Bank (13k), respectively. The drug dataset was combined with an equal subsampling of the negative dataset for each experiment, using five different molecular representations (Mold2, RDKit, MCS, EXFP4, Mol2Vec).</p><p><normal>Model Type:</normal> Predictive machine learning model.<br><normal>Model Relevance:</normal> Drug-likeness prediction <br><normal>Model Encoded by:</normal> Amna Ali (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/eos9sa2">https://github.com/ersilia-os/eos9sa2</a></p><img src="https://www.ebi.ac.uk/biomodels/static-assets/images/ersilia-logo.png" alt="Ersilia Logo" width="150">2024-08-06T00:00:00Z2025-07-14T17:00:13.63Z2025-03-31T13:27:52.773ZMODEL2408060002STATO:0000274STATO:0000233STATO:0000530STATO:0000415STATO:0000416STATO:00000310002305NCIT:C16309NCIT:C49039NCIT:C17429C45329C154407topic_3336topic_0154topic_3474CHEMINF:000431CHEMINF:000800CHEMINF:000018OBI_0200032MI:2002MI:2099MI:22255806550eos9sa2v0.1s42256-020-0209-y