Kinases, homology modeling, and high throughput docking


David J. Diller, Molecular Modeling, Molecular Modeling, Pharmacopeia, Box 5350, Princeton, NJ 08543-5350
Over the past few years we have developed molecular docking software intended for discovery combinatorial library design. The two main considerations in the design were thus speed and utility with homology models. Significant effort was put into validating the approach in the context of homology models for kinase targeted library design. In this talk we briefly discuss the philosophy behind the design and the validation studies. Furthermore, we discuss how we have used the results of the study in kinase targeted library design. Finally, we discuss the success of the libraries designed with this procedure.