Exact(13)
The second column ("Compound") lists the compound stimuli.
Polychlorinated biphenyls (PCBs) are one of the eradication compound lists of Stockholm convention.
However, the scripts are designed in such a way that ranked compound lists generated by other sources can be used at a later stage of the VS experiment.
The compound lists and the training lists with five query molecules and 20% of the decoys are given in Additional files 5 and 6.
While the majority of 2D screening approaches are insensitive to stereochemistry, this is not the case in 3D docking, which is typically used to refine compound lists.
The python scripts of the platform are given in Additional file 4. For each target of the three data-set collections MUV, DUD and ChEMBL, two compound lists are provided, one for the actives and one for the decoys.
Similar(47)
The compound list (on the left-hand side) can be used to select compounds.
The compound list at the left-hand side shows the logD value for each compound and the list is sorted according to the logD value.
The compound list is a vertically scrollable list of compounds, which are indicated primarily by structure, and annotated by name (if available) and target codes.
The screen is divided into two blocks: the control block on top, and the compound list underneath.
As buildings and showcases may contain wood-based materials, hexanal and α-pinene were included in the compound list.
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