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dc.contributor.authorAllen, Timothyen
dc.contributor.authorWedlake, Andrewen
dc.contributor.authorGelzinyte, Elenaen
dc.contributor.authorGong, Charlesen
dc.contributor.authorGoodman, Jonathanen
dc.contributor.authorGutsell, Steveen
dc.contributor.authorRussell, Paulen
dc.date.accessioned2020-06-26T15:08:22Z
dc.date.available2020-06-26T15:08:22Z
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/307302
dc.descriptionDatasets and codes for the recreation and deployment of predictive toxicology models developed to predict 79 human molecular initiating events (MIEs) using neural networks (DOI: 10.1039/D0SC01637C). Python codes are included to generate molecular fingerprints, generate chemical clusters, build models and recall those models. Model files generated during clustered cross-validation and for comparison to structural alerts and random forests are also included. Input biological data used in model construction is included for reference as complete datasets (Total), files divided as training and test for comparison to other models (Comparison), and clustered files used in clustered cross-validation (Clustered).en
dc.description.sponsorshipThe authors acknowledge the financial support of Unilever.en
dc.formatPython 3 Keras TensorFlowen
dc.rightsAttribution-NonCommercial 4.0 Internationalen
dc.rightsAttribution-NonCommercial 4.0 Internationalen
dc.rightsAttribution-NonCommercial 4.0 Internationalen
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/en
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/en
dc.subjectArtificial Intelligenceen
dc.subjectMachine Learningen
dc.subjectPredictive Toxicologyen
dc.subjectMolecular Initiating Eventen
dc.titleResearch data supporting "Neural network activation similarity: A new measure to assist decision making in chemical toxicology"en
dc.typeDataset
dc.identifier.doi10.17863/CAM.50429
rioxxterms.licenseref.urihttp://creativecommons.org/licenses/by-nc/4.0/en
dcterms.format.txt .csv .ipynb .h5en
dc.contributor.orcidAllen, Timothy [0000-0001-7369-0901]
dc.contributor.orcidGoodman, Jonathan [0000-0002-8693-9136]
rioxxterms.typeOtheren
datacite.issupplementto.doi10.1039/D0SC01637Cen
datacite.issupplementto.urlhttps://www.repository.cam.ac.uk/handle/1810/307290


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Attribution-NonCommercial 4.0 International
Except where otherwise noted, this item's licence is described as Attribution-NonCommercial 4.0 International