Functional Use Database (FUse)
2017
there are five different files for this dataset 1 a dataset listing the reported functional uses of chemicals fuse 2 all 729 toxprint descriptors obtained from chemotyper for chemicals in fuse 3 all epi suite properties obtained for chemicals in fuse 4 the confusion matrix values similarity thresholds and bioactivity index for each model 5 the functional use prediction bioactivity index and prediction classification poor prediction functional substitute candidate alternative for each tox21 chemical this dataset is associated with the following publication phillips k j wambaugh c grulke k dionisio and k isaacs high throughput screening of chemicals as functional substitutes using structure based classification models green chemistry royal society of chemistry cambridge uk 19 1063 1074 2017