2003 •
Comparing performance of computational tools for combinatorial library design.
Authors:
Erik Evensen, John Eksterowicz, Robert V. Stanton, Connie Oshiro, Peter D. J. Grootenhuis, Erin K. Bradley
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 compensa (...)
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. (Read More)
Erik Evensen, John E. Eksterowicz, Robert V. Stanton, Connie Oshiro, Peter D. J. Grootenhuis, Erin K (...)
Journal of Medicinal Chemistry ·
2003
Information retrieval |
Data mining |
Computational biology |
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