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 Post subject: ADMET and HTD
PostPosted: Sat Feb 11, 2012 3:34 pm 

Joined: Fri Jan 06, 2012 12:04 pm
Posts: 23
Admet descriptors would be a cool addon for the ligands (as per http://accelrys.com/products/discovery- ... admet.html).

The only missing thing in your service is "proper" high-throughput docking system: I would've wanted to cllick for example 100 ligands to be tested for one protein/enzyme and get 1 pdf or result for the whole thing instead of 100 different pdf's.

Other than this, I definitely will be using this service again, It's so much easier and cost-effective than using discovery studio or preparing things myself with autodock etc. Have you thought of coding a boinc-installation (http://boinc.berkeley.edu) of the server for people to harness their computers for the calculations, but using (and paying for) the http://www.dockingserver.com as the GUI. Kind of docking@home (http://docking.cis.udel.edu/). That would be awesome. I would be happy to host this kind of service - too bad I suck at coding :)


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 Post subject: Re: ADMET and HTD
PostPosted: Mon Feb 13, 2012 5:43 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 197
I can be positive for both recommendation:

1, while Dockingserver is more a single ligand docking server than vhts and we have no plans to change Dockingserver this way, we are working on a vhts system, which will be launched (we hope) around May. Additionally, Althotas, which I have mentioned in the other topic is also prepared to handle unlimited ligands together.

2, in fact we have a code, which can be used on a local computer that connects to DockingServer, run jobs on the local computer and when it has finished it pulls all data back. We used it in the beginning when we did not have enough hardware resources and had not been used this for years, so I do not know, whether it works now or not, but I will definitely check it out and let you know.


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 Post subject: Re: ADMET and HTD
PostPosted: Fri Feb 17, 2012 3:11 pm 

Joined: Fri Jan 06, 2012 12:04 pm
Posts: 23
bikadi wrote:
I can be positive for both recommendation:

1, while Dockingserver is more a single ligand docking server than vhts and we have no plans to change Dockingserver this way, we are working on a vhts system, which will be launched (we hope) around May. Additionally, Althotas, which I have mentioned in the other topic is also prepared to handle unlimited ligands together.

2, in fact we have a code, which can be used on a local computer that connects to DockingServer, run jobs on the local computer and when it has finished it pulls all data back. We used it in the beginning when we did not have enough hardware resources and had not been used this for years, so I do not know, whether it works now or not, but I will definitely check it out and let you know.



1. Yes, I remember we spoke about it. I would be very happy to run 25 ligands * 10 protein enzyme test on it if you need test user? :D

2. Please do!


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