Inte:Ligand

Your partner for in-silico drug discovery.

LigandScout 2.0 is released!

LigandScout is a software tool that allows to rapidly and transparently derive 3D pharmacophores from structural data of macromolecule/ligand complexes in a fully automated and convenient way.

Simple & free evaluation: You can download a fully functional version and test it for free for one month by registering.

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Pharmacophore of the month: SARS Main Proteinase

The 3D pharmacophore on the right was derived from PDB entries 1WOF, 2ALV, and 2AMD: It represents an inhibition mode of SARS Coronavirus Main Proteinase. The picture shows the alignment of 5 different inhibition poses (3 different inhibitors) within the generated pharmacophore.

The pharmacophore model as well as the alignment with the inhibitors were created and visualized using Inte:Ligand's program LigandScout. The model can be used to rapidly screen chemical compound databases for novel potential SARS Coronavirus inhibitors.

SARS Main Proteinase model derived from 1WOF, 2ALV, and 2AMD

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Page authored and last edited by Gerhard Wolber