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Despite advances in cheminformatics, methods to measure assay performance of compound collections remain underexplored. One important study focused on compounds from different sources, including drugs (19). Other studies focused on molecular complexity, suggesting intermediate complexity is preferable for drug leads (17, 47). Recently, we investigated relationships between intermediate stereochemical complexity and binding specificity (48). What these previous studies did not address is set-based behavior of compound collections. In screening collections, the value of chemistry investment needs to be measured in terms of overall collection performance, rather than anecdotes about the best performers. |
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