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Published June 19, 2014

Development of an Expert Crystallization Knowledge System

“The focus of this research is to develop an expert crystallization knowledge system built upon the vast library of historical data from crystallization experiments.”

The Center for Computational Research is collaborating with researchers at the Hauptman Woodward Medical Research Institute (HWI) to build an expert crystallization knowledge system.  HWI operates a mature High-Throughput crystallization-Screening (HTS) laboratory for the general biomedical community and Structural Genomics groups.  Macromolecular samples are screened against 1,536 different chemical cocktails that encompass both an incomplete factorial sampling of chemical space and examples of commercially available screens.  Images of all the crystallization experiments are recorded at weekly intervals.  These images are archived.  To date they have built up a library of over 90 million time-resolved images of almost 16 million crystallization experiments comprising over 10,000 biological macromolecules, each combined with the different chemical cocktails.  The focus of this research is to develop an expert crystallization knowledge system built upon the vast library of historical data from crystallization experiments.

PI: Edward Snell (HWI)
CO-I: Joseph Luft (HWI), Igor Hurisica (Ontario Cancer Institute), Steve Gallo (UB-CCR)
Software Engineer: Andrew E. Bruno (UB-CCR)