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Shape-Based Methods in Virtual Screening. A Superior Choice to Docking?

Dr. Paul Hawkins, OpenEye Scientific Software Inc. speaking at MedChem Europe 2006.

Date Posted: Thursday, October 05, 2006

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About the speaker
Dr. Paul Hawkins studied medicinal chemistry and organic synthesis during his Ph.D. andpost-doctoral work. After several years of medicinal chemistry at the bench in biotech heturned to a different career path to be an applications scientist for Tripos Inc. After 21/2 yearsthere, OpenEye made him an offer he could not refuse and the rest, as they say, is history.

A common use of docking tools is in virtual screening, where they are used to identify putative binders to a protein active site. This active site is most often defined by the volume of the protein that is close to a bound ligand.

Thus docking can be considered to proceed by discarding the bound ligand and investigating which compounds might bind into the volume revealed. In ligand-based techniques, such as ROCS, the inverse approach is applied.

Thus the protein is discarded and shape and chemistry-based approaches are used to determine which compounds might adopt the same shape and present similar binding determinants as the ligand in its crystallographic conformation does. The presentation will focus on a comparison of the performance of ROCS and a number of docking tools, using virtual screening data from recent publications.

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