UClib012

Researchers
Andrew SID Lang, Jean-Claude Bradley, Matthew J McBride, Anthony J Williams

Description
Dibenzalacetone derivative library based on starting materials in the Bradley lab as on 07/31/2012

Size
325 products from a starting library of 25 aromatic aldehydes found in abundance in the Bradley lab.

Algorithm
Taking the SMILES of two aromatic aldehydes O=R1 and O=R2 (e.g. O=Cc2cc3c(c1c2cccc1)cccc3 and O=Cc1ccc([N+]([O-])=O)cc1), we strip the "O=" prefix and combine the SMILES to form the product O=C(\C=C\R1)\C=C\R2 (e.g. O=C(\C=C\c2cc3c(c1c2cccc1)cccc3)\C=C\c1ccc([N+]([O-])=O)cc1) (combi web services)

Input data
starting library of 25 aromatic aldehydes

Output Smiles
of 325 products (.csv) (mpC, logS, logP, etc) - still needs predicted tubulin binding affinities and predicted optimal solvent for synthesis.

Docking Runs
Docking library12 against tubulin (@D-EXP022)