biostudies-otherUnknown1Jumoke AdeyemiJournal of cheminformatics8https://www.ebi.ac.uk/biostudies/studies/MODEL2407180004biostudies-other20298526Zainab Ashimiyu-AbdusalamJumoke AdeyemifalseErtl2009 - Synthetic accessibility score estimation<p>Estimation of synthetic accessibility score (SAScore) of drug-like molecules based on molecular complexity and fragment contributions. The fragment contributions are based on a 1M sample from PubChem and the molecular complexity is based on the presence/absence of non-standard structural features. It has been validated comparing the SAScore and the estimates of medicinal chemist experts for 40 molecules (r2 = 0.89).</p><p><normal>Model Type:</normal> Predictive machine learning model.<br><normal>Model Relevance:</normal> Estimation of synthetic accessibility score (SAScore)<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/eos9ei3">https://github.com/ersilia-os/eos9ei3</a></p><img src="https://www.ebi.ac.uk/biomodels/static-assets/images/ersilia-logo.png" alt="Ersilia Logo" width="150">2024-07-18T00:00:00Z2025-07-14T17:00:45.527Z2025-03-31T13:27:21.001ZMODEL2407180004STATO:0000142STATO:0000237000230520298526NCIT:C53237NCIT:C54563NCIT:C16309C61408C45329C154407NCIT:C71568topic_3336topic_0154topic_3474CHEMINF:000431CHEMINF:000316CHEMINF:000018eos9ei3SA_Score