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Moreover, a freely accessible API allows easy access to more than 77 million "ClassyFire" classified compounds.
The percentage shown below each arrow is the percentage of correctly classified compounds: (true positives+ true negatives)/all.
Conversely, those compounds whose predicted classifications were not true positives or true negatives were labeled as incorrectly classified compounds.
For classified compounds with a small data set, i.e. one or two pictograms and only few (and general) H/P phrases, term A has a larger impact.
The models presented in the study achieved 82 - 87% of correctly classified compounds on the validated training set and 65 - 75% of correctly classified instances on the test sets.
Relative to any given predicted, percent distribution threshold in the range of 0 to 100%, those compounds that were either true positives or true negatives were labeled either as correctly classified compounds.
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Gustilo has classified compound fractures of the leg depending on the extent of skin and soft tissue loss, the nature of injury, extent of bone exposure and vascular status of the leg [1].
The correlation between the compound-by-compound activity (CbCA) and compound-by-compound descriptor distance matrices were compared for each actively classified compound, considering their distances to all other compounds.
Supervised methods, such as Bayesian classifiers, decision trees and support vector machines, are employed to classify compounds for a particular functional activity class.
The structural classification node classifies compounds into structure related groups.
Drug discovery teams classify compounds into chemical series defined by a common core or scaffold.
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Justyna Jupowicz-Kozak
CEO of Professional Science Editing for Scientists @ prosciediting.com