From owner-chemistry:~at~:ccl.net Tue May 19 18:19:00 2020 From: "Sergio Vechi vechism/a\gmail.com" To: CCL Subject: CCL: Pharmacophore flexible search tool Message-Id: <-54070-200519165920-21410-uLwSx55in7VRJyj0eg7BSA|a|server.ccl.net> X-Original-From: Sergio Vechi Content-Type: multipart/alternative; boundary="0000000000004653e505a6068d40" Date: Tue, 19 May 2020 17:59:03 -0300 MIME-Version: 1.0 Sent to CCL by: Sergio Vechi [vechism%%gmail.com] --0000000000004653e505a6068d40 Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable 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. S=C3=A9rgio 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 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 molecule= s) > 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. > --0000000000004653e505a6068d40 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Doug,

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

Cheers,

=
Se= rgio
+--------------------------------= ---------------------------------------------------------------------------= -----+
=C2=A0=C2=A0 Dr. S=C3=A9rgio Vechi | vechism:gmail.com=C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0
=C2=A0=C2=A0=C2=A0=C2=A0 Associate Professor=C2=A0=C2=A0=C2=A0=C2=A0 Federal University of Alagoas | Campus Arapiraca= | NCEx
=C2=A0 =C2=A0= =C2=A0 Av. Manuel Severino Barbosa, s/n, Bom Sucesso
<= span style=3D"color:rgb(0,0,0)">=C2=A0=C2=A0=C2=A0=C2=A0 57309-005 Arapirac= a (AL) - Brazil=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0=C2=A0
+---------------------------------------= -------------------------------------------------------------------------+<= /span>


On Tue, May 19, 2= 020 at 4:35 PM HOUSTON Douglas DouglasR.Houston]![ed.ac.uk <owner-chemis= try]_[ccl.net> wrote:

Dr. Douglas R. Houston
Senior Lecturer in Computational Biochemistry
Institute of Quantitative Biology, Biochemistry and Biotechnology
Room 2.12,=C2=A0Waddington 1=C2=A0<= /span>Building
King's Buildings
University of Edinburgh
Edinburgh,=C2=A0EH9 3BF, UK
Tel. 07986875743

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