CCL: Ligand based virtual screening and drug design

Hi,

I'd also endorse the OpenEye software, easy to use and excellent results.

It would also be worth looking at the Cresset software (http://www.cresset-bmd.com/home.shtml) which offers a rather different approach.

Chris

Dr Chris Swain
Cambridge MedChem Consulting,

On 15 Sep 2009, at 16:30, Andrei Leitao ierdna[#]ig.com.br wrote:

 Hi,

 For me, the OpenEye set is the best one, with very good results using ROCS for 3D similarity.
 Brood appears to be interesting for bioisosterism, but I did not try it yet.
 Filter is a good tool for reducing the amount of molecules in huge databanks by means of simple (and useful) rules.
 Omega generates quite good conformations in a straightforward way.
 Atomic charges can be calculated with Quacpac.

 These programs can be used together, without any costs for academics.
 Website: http://www.eyesopen.com


 Best,

 Andrei



2009/9/15 Werner K werner.schroedinger(-)googlemail.com <owner-chemistry~~ccl.net>

Sent to CCL by: "Werner  K" [werner.schroedinger a googlemail.com]
Hi,

what is in your opinion the best software packages for ligand based virtual screening and drug design?

Thanks



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