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Overall, this study focuses attention on the need of computational methods to adapt to the changing requirements of highthroughput chemistry and screening. It provides a framework for analysis of compound collections that focuses on overall collection performance rather than performance of individual members (as with more conventional structure-activity studies). We intend this study as a follow-up to our prior work (48), in that it provides informative additional analysis of compounds from different sources. However, we also intend this work to advance methods for analysis that can be applied to previously undescribed compounds and profiling datasets in the future. Such large-scale computational analysis of compound sets in the context of screening data can influence synthetic (or acquisition) decisions leading toward the assembly of improved screening collections. |
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