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Classification results from optimised gradient boosting binary classifier applied to 471 marine-derived kinase inhibitors (MDKIs) with (a) a histogram showing, as y-axis, the probability value for each compound to belong to class 1 (logBB > 0.1)—a compound with a probability value > 0.50 is predicted to pass the blood–brain barrier and (b) the structures of top candidates with their predicted class and their respective probability values in parentheses.
