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The compound list (on the left-hand side) can be used to select compounds.
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.
The compound list will be restricted to those which have activity information about at least one of the selected genes.
Selecting 'No' limits the compound list to those which do not have a target satisfying the constraint.
The compound list contains the external ID (from the MUV, DUD, ChEMBL, and ZINC collections), internal IDs and SMILES.
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The second column ("Compound") lists the compound stimuli.
Polychlorinated biphenyls (PCBs) are one of the eradication compound lists of Stockholm convention.
The compound lists and the training lists with five query molecules and 20% of the decoys are given in Additional files 5 and 6.
A pretty large compound listed on Google Maps in the city of Abbottābad, northern Pakistan has been picked out by users as being the genuine article – and with huge walls around it, it does indeed look quite suspect.
We have consequently exploited the compound listing to produce a detailed assessment of chemical diversity by comparing molecular frameworks and scaffolds on a per-target basis.
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