Whilst shape-based complementarity between a ligand and the protein active site are critical for high affinity binding there are very few high performance methods. This
Tag: virtual screening
As virtual libraries get ever larger the challenges of virtual screening get larger. Whilst docking into a target protein is a very popular and successful
Whilst there are a number of proprietary applications for virtual screening there are few open-source alternatives. Whilst most of the functionality needed is available in
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LigandScout from inte:ligand 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