ROC curves characterize the overall inherent quality of a virtual screening experiment and by no means are indicative of the quality of a particular compound or of a given subset of the initial compound collection.
Prior knowledge about the metabolism, disposition and mechanism of bioactivation of a particular compound may allow prediction of the type of lung cell damage it is likely to produce.
All known pathways for a single compound are included in the UM-BBD metabolic pathway page (known as pathway map) of a particular compound with the information of the bacteria and enzymes involved in the degradation of that compound.
We then converted the peak area of a particular compound into the percentage of the summed peak areas from all targeted GC peaks of either urine or preputial glands as its relative abundance.
The latter, which has become increasingly popular in the zebrafish field, is to use a limited number of well-annotated chemicals, so-called 'known bioactives', whereby some aspect of the mechanism of action of a particular compound is characterized, allowing one to identify the molecular pathways that might be involved in the modulation of a specific phenotype of interest.
For example, it can support causality for the biological effects of a particular compound where the SAR and therapeutic mechanism of action in a clinical setting, as well as its efficacy in an animal disease model, can be attributed to specific inhibition of the enzyme target in vitro, a binding constant, a PDB structure and linked to its conversion to defined metabolites.
Each record in the database corresponds to the amount of emission of a particular compound in a specific oil profile.
As described in methods, each EssOilDB record corresponds to the amount of emission of a particular compound in a specific oil profile.
The threat to pollinators by pesticides is hotly debated and the answer comes down to the actual field-relevant exposure to a particular compound and the existence of other threats, such as disease, poor nutrition or other pesticides.
The above genotoxic endpoints are well known markers of genotoxicity and any reduction in the frequency of these genotoxic endpoints gives an indication of the antigenotoxicity of a particular compound [ 51].
