New hartwig libraries: Difference between revisions

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Hartwig libraries are ready for docking as follows
Hartwig libraries are ready for docking as follows


* Each library is numbered <libnum>
== Azetidine libraries ==
* Libraries live in /nfs/ex6/hartwig/build/<libnum>
/nfs/ex6/hartwig/build/195/sdi
* complete "usual" sdi file is in /nfs/ex6/hartwig/build/<libnum>/sdi
/nfs/ex6/hartwig/build/197/sdi
* each db2.gz file referenced by the sdi has 1-100 molecules, so they are 1/10th the size of normal ZINC x???.db.gz files. Please adjust your database splitting accordingly.
 
* recipe for BB and reaction used to build can be decoded from /nfs/ex6/hartwig/reference/<libnum>-a.dict
/nfs/ex6/hartwig/build/202/sdi
* molecules are numbered H0xxx for <libnum> followed by 11 digits.
/nfs/ex6/hartwig/build/204/sdi
* if you show John Hartwig the line from the dict file, he knows how to buy cmpds and make it
/nfs/ex6/hartwig/build/205/sdi
* Each building block should be 100mg for $100 or less. Many are less.
/nfs/ex6/hartwig/build/206/sdi  ** new as of 6/12 **
* If you find a broken molecule or an expensive building block, please send the full compound number to me.
/nfs/ex6/hartwig/build/207/sdi
* Available libraries:
/nfs/ex6/hartwig/build/209/sdi
** 2018-05-03: 197, 202, 204, 212, 213
 
** 2018-05-05: 195, 210
/nfs/ex6/hartwig/build/210/sdi
/nfs/ex6/hartwig/build/211/sdi . ** new as of 6/12 **
  /nfs/ex6/hartwig/build/212/sdi
/nfs/ex6/hartwig/build/213/sdi
/nfs/ex6/hartwig/build/214/sdi  ** new as of 6/12 **
  /nfs/ex6/hartwig/build/215/sdi  ** new as of 6/13 **
/nfs/ex6/hartwig/build/216/sdi .** new as of 6/13 **
 
/nfs/ex6/hartwig/build/222/sdi ** new as of 6/13 **


* we hope acquisition success (purchase + synthesis) will be at least 50%. Please keep track and let us know.
* we hope acquisition success (purchase + synthesis) will be at least 50%. Please keep track and let us know.
Latest info in the "Hartwig" tab of the curation sheet, including description and size of each library:
https://docs.google.com/spreadsheets/d/15c3SSevkfw2SJLDlZnuh64W6BZqYNhXfBgXKEHIZONE/edit?usp=sharing


We can produce around 1 M molecules per day, which we will be doing for the next 2-3 weeks.
We can produce around 1 M molecules per day, which we will be doing for the next 2-3 weeks.


John
John

Latest revision as of 23:11, 12 June 2018

Hartwig libraries are ready for docking as follows

Azetidine libraries

/nfs/ex6/hartwig/build/195/sdi
/nfs/ex6/hartwig/build/197/sdi

/nfs/ex6/hartwig/build/202/sdi
/nfs/ex6/hartwig/build/204/sdi
/nfs/ex6/hartwig/build/205/sdi
/nfs/ex6/hartwig/build/206/sdi  ** new as of 6/12 **
/nfs/ex6/hartwig/build/207/sdi
/nfs/ex6/hartwig/build/209/sdi

/nfs/ex6/hartwig/build/210/sdi
/nfs/ex6/hartwig/build/211/sdi . ** new as of 6/12 **
/nfs/ex6/hartwig/build/212/sdi
/nfs/ex6/hartwig/build/213/sdi
/nfs/ex6/hartwig/build/214/sdi  ** new as of 6/12 **
/nfs/ex6/hartwig/build/215/sdi  ** new as of 6/13 **
/nfs/ex6/hartwig/build/216/sdi .** new as of 6/13 **

/nfs/ex6/hartwig/build/222/sdi ** new as of 6/13 **
  • we hope acquisition success (purchase + synthesis) will be at least 50%. Please keep track and let us know.

We can produce around 1 M molecules per day, which we will be doing for the next 2-3 weeks.

John

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