[OTDev] scripts to extract toxicity data from echa site
Barry Hardy barry.hardy at douglasconnect.comTue Jun 7 17:32:25 CEST 2011
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One example use case we would like to solve: 1) For endpoint X, extract matrix of REACH data [chemical structures, endpoint classification/values] similar to "our compounds" 2) Combine with "our data" [chemical structures, endpoint classification/values] 3) Build and validate model (as done today with ToxCreate but with general algorithm choice, perhaps running in cloud on large cluster) 4) Use model to give me predictions with confidence/applicability domain on "our structure(s)" of interest (similar to what is done today with ToxPredict). We would not need to necessarily persist any resource such as a newly created public dataset. Barry Dear All: It might be worthwhile for the developer community to write scripts to extract public REACH dossier toxicity data from the ECHA website to make it available in a more suitable form for scientific purposes including model building, improving models etc. It should also be done in a way that is legal. What do you think? Barry
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