Bioactivity assessment of natural compounds using machine learning models trained on target similarity between drugs
Fig 3
(A) Chemical structures of all the tested compounds. MCS structures are also depicted which helped to intuitively assess the structural similarity between the tested compounds (B) An example relative fluorescent units (RFU) plot of the tested compounds at 100μM (other tested conc.: 12.5μM to 400μM serial dilutions). SC560 is a positive control provided by the assay kit supplier (Materials and methods). (C) Relative inhibition of the positive control (drug triflusal), test compound (5-methoxy salicylic acid) and negative control (4-isopropyl benzoic acid) at different tested concentrations. 5-methoxy salicylic acid showed similar inhibition of Cox-1 as the drug triflusal whereas no such inhibition was observed for 4-isopropyl benzoic acid. 4-isopropyl benzoic acid showed strong color change (bright pink) reaction beyond 100μM and thus was found unsuitable for being tested at higher concentration with this assay.