ScreenMD --Dissimilarity metrics

User 4b8a3205dc

16-05-2007 05:53:03


In Screen MD two types of metrics are used, Tanimoto and Euclidean, also the user can give the -M parameter for chooising one specified metrics. But according to the ionput how user can determine which metrics is best for virtual screeniong?

Is there any criteria for that?



ChemAxon efa1591b5a

16-05-2007 06:22:09

The most common approach is to consider the hit ratio e.g. in term of enrichment over random selection. HitStatistics can produce such kind of information:

Does this help?



User 4b8a3205dc

17-05-2007 12:28:33

ok it will work..

can you please the follo:

I tried to edit the bat file.Can you help me to edit that properly, because i am not clear that which line i should edit?/

ChemAxon efa1591b5a

18-05-2007 14:04:55

Line 43 in /examples/bin/optimize.bat, just add the -f flag at the end of the line.