I have the original Sybyl output from Johnathan. It's not in the most
friendly format. All I did was run a few sed commands past it to extract
the ID numbers, and also compile some frequency tables v. PAINS query.
I've sent a zip file to you directly.
Simon
On 26/08/2015 15:20 , Greg Landrum wrote:
Thanks for that.
Do you have a version that says which of the molecules hit which
PAINS? That would really help with the refinement.
-greg
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