I guess I’ll pursue Phil’s question one philosophical step further. We have to
remember that we (3d model twiddlers) found them - the cheminformatics guys who
created these tools. For the most part, these folks are not 3d model twiddlers
like us. They are engaged in the systematic organization (
Back in the day (6/7 years ago), Markus would do just that! This was in the
realm of non-connective names (e.g. taxol, glucose, aspirin, etc). CORINA has
no clue what glucose (or taxol) is, so Resolver must use its look-up ability.
Markus called this his weak link. Again, back in the day, Resolv
3D structures obtained from the NCI/CADD Resolver (using *load $xb*)
are calculated by a program called CORINA. It doesn't always work, and when
it does not, a 2D file is delivered instead. It would be great if NCI would
crowd-source the popular 3D coordinate generation in that case, but I don'
I have been trying to look at the structures of various cancer drugs. Most
download like taxol, as flat structures. I realize that I can do a
minimization in Jmol to improve that, but it is slow on my computers. I have
been exporting them as mol files and then minimizing them Student Sparta
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