Ellman libraries
This is about the Ellman libraries of tetrahydropyridines for docking. The files are stored in /nfs/db/eldock/ and are ready for immediate docking with DOCK 3.7. (db2.gz format). Each compound can be made using three commercially available building blocks:
- an amine or aniline
- an alkyne
- a propenal (Michael acceptor)
All libraries so far are cut strictly at 300 amu and 3.5 LogP. We have 2D SMILES standing by for 300-350 and 350-400, which we can build rapidly on demand.
In the name, the first letter give the reagent-basis:
- A = aniline based
- M = aMine based
- T = tert-alkyne + amine based
The second letter gives the reaction #, 1 2 or 3, using Ellman's scheme.
The third letter is R or S and correspond to the two enantiomers that can be made
The fourth and fifth characters specify the mwt maximum, thus 30= < 300. 35 = 300-350 and 40 = 350 - 400
The chunking of molecules is very fine to allow for parallel docking. 0 = ref. 1=mid
The format of the files is /nfs/db/eldock/<LIBRARY>/<level1>/<level1>-<level2>-{ref|mid}.db2.gz
where level1 is of the form x? and is meaningless. level2 is typically of the form x?? and also meaningless.
The library names are as follows:
Aniline based
- A1R30
- A1S30
- A3R30
- A3S30
Amine based
- M1R30
- M1S30
- M2R30
- M2S30
- M3R30
- M3S30
Tert-alkyne / amine based
- T1R30
- T1S30
- T3R30
- T3S30