As such, pathways routing through currency metabolites tend to not be biologically meaningful, and for many algorithms, these currency compounds are manually removed [13, 14, 24, 31, 32].
For ADMET analysis, the library of 5784 compounds was manually curated by removing large structures such as peptides, macrocycles, larger molecular weight compounds and salts.
After the battery is crushed into small pieces and washed, Pb compounds are manually or mechanically detached from the plastic and sulfuric acid solution.
Thus, in these pathway diagrams, biological entities, such as enzymes or compounds, are manually laid-out and the diagrams are easy to understand for biologists.
For 28 compounds in each analysis, the C/C ion pair cluster, corresponding to the [M C4H9]+ of each compound, was manually extracted.
We only used the subset of compounds that were manually validated.
Finally, the binding modes of the hit compounds were inspected manually.
As ChEMBL (unlike MDDR) contains numerical values of particular parameter determining compounds activity, active compounds were selected manually by setting an appropriate threshold – only compounds which annotated activity satisfied one of the conditions: Ki < 100 nM or IC50 < 200 nM, were included into active class.
Afterwards, the pathways, reactions, compounds were curated manually.
