TITLE:

NOVEL SCORING METHODS IN VIRTUAL LIGAND SCREENING (No. 62)

DATE:

Friday, December 3rd, 2004

TIME:

3:30 PM

LOCATION:

GMCS 214

SPEAKER:

Daniel Pick, Computational Scientist, San Diego, CA

ABSTRACT:

In virtual drug discovery efforts, 3-D virtual small molecules are “docked” into models of the protein target, and the quality of the docking is scored according to a variety of criteria. These criteria may included an approximate calculation of the free energy of binding, a prediction of the RMS deviation of the ligand pose based on known cocrystal structures, or a prediction of the biological activity of the compound based on known activities. This talk will review the developments over the last decade in this active field of research, and the types of computational experiments which were conducted on the Syrrx 500-node Linux cluster.

HOST:

Jose Castillo

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