Through 3D QSAR and docking studies in autodock vina we have hypothesized a pharmacophore. We want to screen few databases for this pharmacophore and propose the hits or novel classes of hits. Does anyone know a freeware where a virtual screening can be possible for current problem? We want to carry out virtual screening based on few features like H bond acceptor, donar and distance between few atoms.
Check this page http://www.click2drug.org/ . There is a list of software - also the freely available ones.
You can download the datasets from various databases.
ZINC database will also give the virtual screening facility
http://zinc.docking.org/
Some other databases
https://www.bindingdb.org/bind/vsOverview.jsp
http://www.vls3d.com/index.php/links/chemoinformatics/virtual-screening/ligand-based-virtual-screening
http://biochemoinformatics.unibo.it/bci/projects/cococo-database
you can request 1 month academic license for iteligand's LigandScout (http://www.inteligand.com/ligandscout/). It is useful in pharmacophore-based virtual screening.
Dear Fidele,
I have used trial of Ligandscout for one other problem. Good tool though, whats your opinion when its matter of publication. I have not enquired but they may have some usage restriction for trials. I do know pharmagist but virtual screening is possible only in linux version for which i have to start from tutorials and would be too cumbersome. Suggestions are welcome. As suggested by Pavlina, in click2drugs i havn't found sutable freeware.
virtual screening using ligandscout is possible on a windows interface. I have sued it before. Additionally, you can publish results (but have to cite them)
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