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Database preparation Property calculation | ||||
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Database preparation Property calculation | ||||
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Recent work in the Shoichet lab [2,3] has demonstrated the importance of small-molecule aggregation in medium and high-throughput assays. Because these small-molecule aggregates can sequester some proteins, they give the appearance of being active inhibitors. There are now several hundred published aggregators in addition to a published QSAR model for predicting aggregation propensity. Filter offers the ability to eliminate any of the known aggregators as well as the ability to eliminate compounds that are predicted to be aggregators using the QSAR model. In our experience, the published QSAR model for predicting aggregators is quite aggressive. It occasionally identifies compounds that are known to be genuine small-molecule inhibitors of a specific protein. While in most cases this model can be useful, until more definitive work is published, we feel you should gain some experience with the model and judge its performance for yourself.
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Database preparation Property calculation | ||||
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