Comparing Performance of Computational Tools for Combinatorial Library Design
Erik Evensen, John E. Eksterowicz, Robert V. Stanton, Connie M. Oshiro, Peter D. J. Grootenhuis, Erin K. Bradley · Journal of Medicinal Chemistry · 2003
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.