http://wiki.docking.org/index.php?action=history&feed=atom&title=DOCK_Blaster%3A1157 2026-04-16T12:40:23Z Revision history for this page on the wiki MediaWiki 1.39.1 http://wiki.docking.org/index.php?title=DOCK_Blaster:1157&diff=713&oldid=prev 2012-10-08T20:02:04Z

<p>1 revision</p> <p><b>New page</b></p><div>I am confused on how to annotate and evaluate scoring in the Calibration Run. I chose to evaluate based on the size of the compound and how well the hits seemed to fill the space. Based on these floppy criteria, the B scoring method seemed to be superior in that compounds were less solvent-exposed than in A. As far as the &quot;sampling&quot; I am not sure what this means, but I assume it is the grid size. In any case, it seemed that in the 2.B. set there was a greater diversity of hits and they seemed to be more carefully placed. I chose to do the big Run with 2B.<br /> Comments: the importance and method of selecting parameters should be explained.<br /> Another issue revolves around the database choice. I seem to have only two choices: fragments or FDA-approved compounds. What about ZINC? It is not clear to me how one selects these databases.</div>

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