CCL: Pharmacophore flexible search tool



Dear Doug,

You can build the pharmacophore model with PharmaGist (https://bioinfo3d.cs.tau.ac.il/PharmaGist/php.php) and search Zinc database using ZINCPharmer (http://zincpharmer.csb.pitt.edu/).

Cheers,

Sergio
+----------------------------------------------------------------------------------------------------------------+
   Dr. Sérgio Vechi | vechism:gmail.com                                   
     Associate Professor
     Federal University of Alagoas | Campus Arapiraca | NCEx
     Av. Manuel Severino Barbosa, s/n, Bom Sucesso
     57309-005 Arapiraca (AL) - Brazil                        
+----------------------------------------------------------------------------------------------------------------+


On Tue, May 19, 2020 at 4:35 PM HOUSTON Douglas DouglasR.Houston]![ed.ac.uk <owner-chemistry]_[ccl.net> wrote:
Hi all,

Does anyone know of a free (for academics at least) chemical search tool, that will screen a large compound library (say an SDF of 100,000 molecules) against a reference pharmacophore/ligand, and treat the library compounds as flexible and not rigid?

I've asked this before but for some reason the formatting was so screwed up I don't think most people could read it!

Regards,
Doug

------------------------------------------------------------------------------------------
Dr. Douglas R. Houston
Senior Lecturer in Computational Biochemistry
Institute of Quantitative Biology, Biochemistry and Biotechnology
Room 2.12, Waddington 1 Building
King's Buildings
University of Edinburgh
Edinburgh, EH9 3BF, UK
Tel. 07986875743

The University of Edinburgh is a charitable body, registered in Scotland, with registration number SC005336.