[Zinc-fans] new subsets

[John J. Irwin]

Hi Martin

Martin Stoermer wrote:
> Hi John,
>
> ah yes, error is between seat and keyboard....
>
> Mea culpa: I didn't read that bit. So just to ask the obvious
> question, sets #1 and #21 don't intersect? i.e. there are now ~3
> million leadlike molecules available, some 2 million "now", and 1
> million more made to measure?
21 (leads-now) is a strict subset of #1 (leads), except that they are
both static exports from a database that is updated daily, so interm
adds/deletes between exports will break the strict subset relationship.
11 (clean leads) is also a strict subset of #1 (leads), with the same
caveat.

John
UCSF ZINC Team
>
> thanks again for a great resource,
> _Martin
>
>
> On 26/02/2009, at 4:32 PM, John J. Irwin wrote:
>
>> Hi Martin
>>
>> Martin Stoermer wrote:
>>> Hi folks,
>>>
>>> I was updating our local copies of Zinc today and noticed the "leads-
>>> now (#21)" and "frags-now (#22)" sets. These are more recent than
>>> subsets #1, #2, but appear have the same criteria (and lit.
>>> reference), and are just bigger. What does the "now" mean? the most
>>> recent copy, or the more urgent, "I want my compounds now!"
>>>
>> At the top of the "by property" page we tell you what subsets 21-30 are:
>> "immediate availability subsets", numbers 21-30 (for delivery in 7-14
>> days max).  "now" seemed short and mnemonic, if not exactly precise.
>>
>> Some people are only interested in compounds if they can get them fast,
>> say within 2 weeks.  As you know, ZINC includes millions of compounds
>> that are "make on demand", which can take 6-10 weeks to arrive. So now
>> you have a choice:
>>
>> Want a bigger screening collection, covering more of chemical space,
>> even if you have to wait a bit?  Use subsets 1-10.
>>
>> Can't wait, and are prepared to forgo some of chemical space for speed
>> of delivery?  Subsets 21-30 are for you.
>>
>> You don't want any trouble, so you're willing to forgo nitros, thiols,
>> thioethers and possible michael acceptors, even at the expense of giving
>> up significant coverage of chemical space? Subsets 11-20 are for you.
>>> enquiring minds need to know...
>>>
>> As always, there is a danger of confusion in the marketplace if we make
>> too many subsets.  We hope this design is clear, but we welcome your
>> comments, as always.  We have very thick skin.
>>> BTW, I like "lugs" rather than the alternative "dreads"
>>>
>> thank you. we are keeping a tally  ;-)
>>> cheers,
>>> Martin
>>>
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>