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