DDU-TA_​isosteric_​replacement_​suggestions

Gets the input molecule from KNIME's built-in Molecule Sketcher (Ketcher). You can also connect the Table Creator and the RDKit From Molecule nodes to input the molecule as an SMILES structure.

Note: the workflow will work only with one molecule submitted at a time.

Uses RDKit Substructure filter node to check if the molecule input by the user contains one of the R-groups from the R-group table, one row at a time, looping through the whole table and collecting the final results.

The loop flow also gives back the matched R-group highlighted in the input molecule structure as a SVG image

This component generates an interactive table so the user can choose which matched functional groups will be passed forward to be run into the isosteric replacements engine.

Use "Execute and Open View" or press F10 with the component selected.

Prepares the substitution parameters for the isoteric replacements and gets the structure suggestions - the replacement operation happens inside the loop, in the RDKit One Component Reaction node.

Read the bioisosteric pair substitutions table and prepares the queries for the search operations ahead

Searches the molecules enumerated in the previous step into the ChEMBL database using its web services interface.