[Zinc-fans] missing NCI compounds in zinc?

Jose A zyclopia at gmail.com
Thu Aug 18 13:23:50 PDT 2005


1) I tried looking for novobiocin, CAS 1476-53-5, NSC 2382, in ZINC
but did not find it. It is listed at the NCI/DTP website.  How come?


2) I still haven't been able to upload my own molecules (a humble 20)
into zinc to get them ready for docking. how are the upgrades coming?
I read sybyl is not recomended for small molecule charge
adding...should I use sybyl to get mol2 files with charges from the
PDB files I have? or is it worth the wait?

3) may I suggest that keeping subsets available for a whole week is
really a long time and that few days (3 or 4) should be enough for
anybody to download them? wouldn't you increase the turnover time
between sets by decreasing the time they are stored? or even better,
can you configure/develop the software to make the computer smart
enough to automatically delete files as soon as they are downloaded?
anyway, I hope things are working out over there.

thanks
jose


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