User c31567e5e3
30-04-2010 00:41:25
NIH-NCGC: Tripod Development: Automated R-group analysis
Recently, we developed a prototype that can automatically generate
R-group tables for any reasonable sized collection (limited by the
available CPU cores and physical memory) of med-chem friendly
compounds. Our implementation—in contrast to the one described here—doesn’t
make any assumptions as to what a scaffold should look like. Instead,
through exhaustive enumeration, we defer the scaffold recognition task
to the user. We feel this approach is reasonable since, after all, even
medicinal chemists don’t often agree on the definition of “scaffold.”
Use MarvinBeans: http://tripod.nih.gov/?p=46