Study Weekend Program... UP


Binding and Grinding at ActiveSight

Duncan McRee
ActiveSight Inc., San Diego

We are working on a new program to automate the bind and grind of structure based drug design. MI-fit will use a genetic algorithm to place ligands into density and will be able to call programs such as refmac and ARP/wARP for refinement and model-building. Eventually it is hoped to place the program in a data collection loop in order to view electron density maps in real-time as data is collected. A demo version of the program is available at www.molimage.com that includes visulaization model-building and map-fitting. Of particular interest to CCP4 users is that this demo version can load the .map and .mtz formats and can be used for model-building and re-fitting.