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MEKC Condition and compounds number were the same as Figure 2.
Table 1 Supplier Number of Compounds Number of selected activities Number of selected compounds ASINEX 384178 131 69011 CHEMBRIDGE 785622 125 114829 IBS 395200 139520047.
Table 1 Seven QSAR datasets Dataset Output Number of compounds Number of descriptors after preprocessing AquaticTox Numeric 322 184 bbb2 2 Categories 79 22 Caco-PipelinePilotFP 3 Categories 3796 379 Caco-QuickProp 3 Categories 3796 47 MeltingPoint Numeric 4126 169 Mutagen 2 Categories 4335 1283 PLD 2 Categories 324 308 Summary of 7 QSAR datasets.
Table 4 Compound counts for retrospective screening scenarios Group of compounds Total number of compounds Number of compounds after Ligprep actives 271 550 Inactives 324 601 DUDs 2000 2526 ZINC 2000 2557 Table 5 Crystal structures of beta-2 adrenergic receptor used in the study PDB ID Resolution 2RH1 2RH1 3D4S 2RH1 3NY8 2RH1 3NY9 2RH1 3NYA 3.16 3KJ6 3.40 2RH1 3.40 2RH1 3.40 3P0G 3.50 3PDS 3.50.
We observed that compounds number 2 and 3 revealed high inhibition of the human 17β-HSD 1 reductive activity with very low inhibition of the other human 17β-HSDs (Figure 2).
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The drug, long known by its chemical compound number STI-571 and more recently as Gleevec, is still in clinical trials but is under fast track review by the Food and Drug Administration.
In Fig. 1b, the carboxyl group of compound number 6 has been added, and the chemical name in the Fig. 1b legend has changed from 'methyl dodecenoic acid' to '11-methyl-cis-dodecenoic acid'.
The compound number is determined by the order the compounds are listed in the original files.
A compound number is anaphor where … bioactivity is found in compounds [1 7, 9 11] listed in Additional file 1…' 1….
Co-expression of this sequence with light chain caN-kLC1 formed the antibody "caN2-HCA1-kLC1", which was assigned the compound number NV-01.
Note that each intermediate and transition state considered in our calculations is labeled Im or TS, respectively, followed by an identifying compound number.
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