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Comparing performance of computational tools for combinatorial library design.

Erik Evensen·John E Eksterowicz·Robert V Stanton·Connie Oshiro·Peter D J Grootenhuis·Erin K Bradley
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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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CDC2-CDC28 KinasesCombinatorial Chemistry TechniquesCyclin-Dependent Kinase 2Databases, FactualDrug DesignEnzyme InhibitorsLigandsQuantitative Structure-Activity RelationshipSerine EndopeptidasesSoftwareComparative StudyJournal Article

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Erik Evensen, John E Eksterowicz, Robert V Stanton, Connie Oshiro, Peter D J Grootenhuis, Erin K Bradley. 2003-11-20. Comparing performance of computational tools for combinatorial library design.. https://doi.org/10.1021/jm025618t

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