Focused and diverse pharmacophore selections of molecules can now be readily performed using new nodes in THINK 1.41 for KNIME 1.3.3.
A video demonstration can be found at http://www.treweren.biz/focusedset.html
This new release also extends the De Novo functionality to generate derivatives of ligands docked into protein binding sites or fitted to pharmacophores with volume constraints.
A video demonstration can be found at http://www.treweren.biz/denovo3.html
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