5.1.2.5 Aggregators

Aggregator are small molecules that can interfere with assay results by sequestering protein in an aggregation of small molecules in solution. They appear to have activity in many assays, but in fact are usually not specific inhibitors of the protein in question. Includes two measures of whether a molecule is one of the aggregators defined by Shoichet et. al. [2,3] The first measure is whether the molecule is an exact match to one of the approximately 400 published aggregators. The second measure is whether the molecule hits in Shoichets QSAR model for predicting aggregators.

Aggregators

Whether a compound is known or predicted to aggregate in concentrations common in virtual screening.

AGGREGATORS    true      "Eliminate known aggregators"
PRED_AGG       true      "Eliminate predicted aggregators"

				FILTER Database preparation Property calculation

				FILTER Database preparation Property calculation