FlexX-Docking: Past, present and planned technological advancements

COMP 44

Christian Lemmen, Sally Ann Hindle, Marcus Gastreich, Ingo Dramburg, and Holger Claußen. BioSolveIT GmbH, An der Ziegelei 75, 53757 Sankt Augustin, Germany
FlexX has been among the first commercially available docking programs and established it's position as a leading software for structure-based design. Over the years a multitude of novel technology was added to the base code for incremental growth of a ligand within the active site of the protein. There is the rapid processing of combinatorial libraries, the consideration of water molecules, the ability to simultaneously handle ensembles of active site conformations and the guided search with user-defined pharmacophoric constraints to mention just a few. The latest developments on the technical end of things, besides a substantial speed-up due to code optimization, are the incorporation of smarts-based substructure recognition, facilitating rapid filters, the consideration of multiple protonation states and the exchange of bioisosteric groups. Python has been added as an interface to a generic multi-purpose programming language, allowing now also the FlexX-batch-processing. We will summarize the current status of the FlexX-docking software and the latest developments from currently running projects.
 

Docking and Scoring
9:00 AM-12:20 PM, Monday, August 23, 2004 Pennsylvania Convention Center -- 109A, Oral

Division of Computers in Chemistry

The 228th ACS National Meeting, in Philadelphia, PA, August 22-26, 2004