Thursday, October 12, 2006

Docking Progress

Sean has made some really good progress on the docking front. He learned how to use THINK software to reproduce the docking of some of our anti-malaria targets. This is important because we want to see if some of our intermediates or potential synthetic targets have a chance of inhibiting enoyl reductase.

This morning Dave put up a page enabling the viewing of the diketopiperazine UC0010 docking in enoyl reductase with Jmol. This is very nice because it allows for interactive rotation and zooming into the docking site. Right click on the image to change settings and left click to rotate. Jmol is not showing the hydrogen bonds to the catechol moiety so we still have some work to do but this is certainly orders of magnitude better than what we previously had to work with.

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