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Comparing performance of computational tools for combinatorial library design. | LitMetric

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Article Abstract

In using computational tools for library design it is necessary to understand the performance and limitations of available methods. This letter reports systematic comparisons of applying ligand-based and structure-based tools across therapeutic project-derived data sets. Included are assessments of performance in real-world iterative design applications and the utility of target structural information. The results suggest that combining screening and target structure information is robust; further, a well-designed screening library can compensate for lacking structural information.

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http://dx.doi.org/10.1021/jm025618tDOI Listing

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