Welcome to the first Bespoke library from our group, Ellman's Tetrahydropyridines
This library is being released to support the paper:
"Docking a bespoke ultra-large tetrahydropyridine library
identifies 5-HT2A receptor agonists conferring new biology"
Anat Levit Kaplan, Danielle N. Confair, Kuglae Kim, Ximena Barros-Alvarez, Ramona M.
Rodriquez, Ying Yang, Oh Sang Kweon, Tao Che, John McCorvy, David N. Kamber, James
P. Phelan, Luan Carvalho Martins, Vladimir M. Pogorelov, Jeffrey F. DiBerto, Samuel T.
Slocum, Xi-Ping Huang, Jain Manish Kumar, Michael J. Robertson, Ouliana Panova, Alpay
B. Seven, William C. Wetsel, John J. Irwin*, Georgios Skiniotis*, Brian K. Shoichet*, Bryan
L. Roth*, Jonathan A. Ellman*
to appear in Nature...
In the main directory, names are as follows:
A is aniline based
M is aMine based
T is tert-alkyne + amine based
number if reaction scheme (1,2,3)
R and S are for enantiomeric pairs
30 is mwt 300 limit
35 is mwt 301-350
40 is mwt 351-400
within each directory:
*key.txt - contains smiles registration code building blocks used to make molecule.
x? directory containing db2.gz files. each with 1000 molecules (check)
sdi.?? - split database index aka directory paths to molecules to dock.
more info about the Ellman libraries
wiki page on Ellman libraries
These libraries are provided in the hope they will be useful, but you must use them at your own risk.
John Irwin, Jan 25, 2022.