Creates a Phase 3D Database and conformations
Set up a sequence of jobs in which ligands are docked with Glide, then Prime Refinement is used to allow the receptor to relax, and the ligands are […]
Retrieves PDB structure()s) for the specified PDB code(s).
Search for ligand conformations like those found in ligand-receptor complexes, with optional minimization of output structures.
Convert Smiles, Mol2, SD or PDB to Maestro
PRIME MM-GBSA
Replace functional groups on a set of ligands with the corresponding bioisosteres, generating all single replacements.
The System Builder panel allows you to set up a biological system consisting of proteins, ligands, explicit solvent, membrane, and counter ions, so […]
Labels stereochemical features or generates structures based upon the chiral properties of the chiral atoms in the structure.
Carries out a site-finding job
Do you have feedback, questions, comments about NodePit, want to support this platform, or want your own nodes or workflows listed here as well? Do you think, the search results could be improved or something is missing? Then please get in touch! Alternatively, you can send us an email to mail@nodepit.com, follow @NodePit on Twitter or botsin.space/@nodepit on Mastodon.
Please note that this is only about NodePit. We do not provide general support for KNIME — please use the KNIME forums instead.