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The single crystal X-ray data of a representative compound is presented.
We also report the ex vivo NET occupancy of a representative compound, 41.
A representative compound blocked the progression of nonalcoholic steatohepatitis (NASH) in an animal model.
A representative compound from this class demonstrated significant tumor volume reduction in a mouse medulloblastoma model.
A representative compound, 23 (SB639), has demonstrated antitumor activity in a colon cancer xenograft model.
Further structure elaboration of a representative compound was performed via Pd catalyzed C C bond forming reactions.
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We also experimented with accelerating FMCT by using a much smaller reference dataset, which was constructed by clustering all compounds in the full reference set according to chemical similarity, and extracting a single representative compound from each cluster.
No Ca2+ changes occurred upon the administration of XEs of any concentration in the mER-α deficient D9 cells; for these studies we tested only a single representative comER-α deficienth category (E2, phytoestrogen, D9tergent, and organocellsine pesticide).
12N-benzyl matrinic acid analogues had been identified to be a novel scaffold of anti-HCV agents with a specific mechanism, and the representative compound 1 demonstrated a moderate anti-HCV activity.
Therefore, putative non-inhibitor training dataset can be generated by extracting a few representative compounds from each of those families that contain no known inhibitor, with a maximum possible "wrong" classification rate of <15% even when all of the undiscovered inhibitors are misplaced into the non-inhibitor class.
In order to speed FMCT calculations for use with large numbers of query compounds, we also created a reduced version of the full BindingDB table, which is filtered to include only a few representative compounds for each protein, as detailed below.
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