How to connect Schrodinger about "Glide Grid Generation" and "Glide Ligand Docking" ?

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1

Hi,

I have a problem.

Who Knows how to connect Schrodinger about "Glide Grid Generation" and "Glide Ligand Docking" on KNIME ?

My data type is PDB.

And my workflow is Molecule Reader -> protein Preparation Wizard -> Glide Grid Generation -> Glide Ligand Docking

Their types are different, so it always shows ERROR! 

Who can help me?

Thanks a lot.

2

I handle this by creating a one time workflow to generate the grid and save it. After that is complete, put a 2nd workflow together that reads the new existing grid.

Something like: 

Workflow #1

Molecule Reader > Protein prep > Glide Grid Generation

Workflow #2 (for docking ligands)

Molecule Reader (one for protein, one for ligands) > LigPrep (for ligands) > Glide Grid Reader > Glide docking > Molecule writer

That's how I do this.

Greg

3

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