From jji at cgl.ucsf.edu  Thu Jun 26 16:58:01 2008
From: jji at cgl.ucsf.edu (John J. Irwin)
Date: Thu, 26 Jun 2008 16:58:01 -0700
Subject: [Zinc-fans] Molecular weight cutoff
In-Reply-To: <25587099-873D-44F1-BF2A-ADE03EBE9940@umich.edu>
References: <25587099-873D-44F1-BF2A-ADE03EBE9940@umich.edu>
Message-ID: <48642D09.7040704@cgl.ucsf.edu>

Hi Andrew

[Cleaning out very old mailbox entries after finishing grant season. 
Sorry this is so late.]

We do have filtering rules, which are intended to help produce high 
quality, useful ligands for docking, and to filter out molecules that 
are pretty sure will cause headaches for most later on, either during 
docking, or for experimental testing. The rules are available here: 
http://filtering.docking.org/. Unfortunately, there is no way to bypass 
these rules, but....

If you want to override these rules, please write us at support at 
docking.org to explain. We find this discussion useful to help us 
understand users' need, and we are happy to either modify the rules 
and/or provide a temporary way around them if we can understand why you 
need it.

Hope this helps.

John

UCSF ZINC Team



Andrew Stelzer wrote:
> When calculating protonation states and partial charges using the  
> upload feature can one specify to ignore certain filtering  
> restrictions such as MW, chiral centers etc?
>
> Andrew
>
> _______________________________________________
> Zinc-fans mailing list
> Zinc-fans at docking.org
> http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans
>   

From Florian.Haberl at chemie.uni-erlangen.de  Mon Jun 30 02:21:17 2008
From: Florian.Haberl at chemie.uni-erlangen.de (Florian Haberl)
Date: Mon, 30 Jun 2008 11:21:17 +0200
Subject: [Zinc-fans] Zinc page offline?
In-Reply-To: <1202726997.9493.14.camel@lsi-08>
References: <1202726997.9493.14.camel@lsi-08>
Message-ID: <200806301121.19759.Florian.Haberl@chemie.uni-erlangen.de>

Hi,

is zinc.docking.org at the moment offline, i only get an empty page.


greetings,

Florian


-- 
-------------------------------------------------------------------------------
 Florian Haberl                        
 Computer-Chemie-Centrum   
 Universitaet Erlangen/ Nuernberg
 Naegelsbachstr 25
 D-91052 Erlangen
 Telephone:  	+49(0) ? 9131 ? 85 26573
 Mailto: florian.haberl AT chemie.uni-erlangen.de
-------------------------------------------------------------------------------

From jji at cgl.ucsf.edu  Mon Jun 30 10:23:30 2008
From: jji at cgl.ucsf.edu (John J. Irwin)
Date: Mon, 30 Jun 2008 10:23:30 -0700
Subject: [Zinc-fans] Zinc page offline?
In-Reply-To: <200806301121.19759.Florian.Haberl@chemie.uni-erlangen.de>
References: <1202726997.9493.14.camel@lsi-08>
	<200806301121.19759.Florian.Haberl@chemie.uni-erlangen.de>
Message-ID: <48691692.2000400@cgl.ucsf.edu>

Hi Florian

We had some heavy search usage last night for a couple of hours. The 
server seems to have recovered by itself. We were working on adding 
additional search capacity last week - and hope to get it on line this week.

John
UCSF ZINC Team

Florian Haberl wrote:
> Hi,
>
> is zinc.docking.org at the moment offline, i only get an empty page.
>
>
> greetings,
>
> Florian
>
>
>