High-Throughput Crystallography: Reliable and Efficient Identification of Fragment Hits

High-Throughput Fragment Docking into the BAZ2B Bromodomain: Efficient in Silico Screening for X-Ray Crystallography.

Bromodomains are protein modules that bind to acetylated lysine side chains in histones and other proteins. The bromodomain adjacent to zinc finger domain protein 2B (BAZ2B) has been reported to be poorly druggable. Here, we screened an in-house library of 350 fragments by automatic docking to the BAZ2B bromodomain. The top 12 fragments according to the predicted binding energy were selected fo...

5 . High Throughput Protein Crystallography

High-throughput protein crystallography and drug discovery.

Single crystal X-ray diffraction is the technique of choice for studying the interactions of small organic molecules with proteins by determining their three-dimensional structures; however the requirement for highly purified protein and lack of process automation have traditionally limited its use in this field. Despite these shortcomings, the use of crystal structures of therapeutically relev...

High-throughput methods for electron crystallography.

Membrane proteins play a tremendously important role in cell physiology and serve as a target for an increasing number of drugs. Structural information is key to understanding their function and for developing new strategies for combating disease. However, the complex physical chemistry associated with membrane proteins has made them more difficult to study than their soluble cousins. Electron ...

HPC and Grid Applications in High Throughput Protein Crystallography

We present details of work being carried out to aid the development of high throughput protein crystallography through the use of high performance computing and Grid technologies. We focus upon the speedup of data collection processes and structure solution, and upon the remote access to high-performance compute resources via the Grid. Rapid feedback regarding the quality of data collected on a...