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Top Bar SMILES String Searching
06/12
Use SMILES strings to search for ligands.
Typing a SMILES string (which encodes a chemical structure) in the top-bar search provides auto-completion options for a chemical search.
For example, typing the SMILES string Clc1ccccc1 (chlorobenzene) into the top-bar search provides the user with options to perform substructure, exact structure, or similar structure searches.
Selecting the exact structure search option redirects the user to the Ligand Summary for 8CL, which is the wwPDB Chemical Component Dictionary code for chlorobenzene. Ligand Summary pages contain an overview of the chemical component, 2D and 3D images, links to other resources, and links to related ligands and PDB entries.
The top bar can also be used to search by ligand name or ligand ID.
In addition, the Chemical Component Search can be accessed by selecting the top bar ligand icon and clicking on [ additional ligand options ]. Launch the chemical structure editor to draw a structure or paste in a SMILES or SMARTS string to perform a substructure, exact, similarity, or superstructure search. Using this form, search for ligands by name, identifier, formula, and molecular weight.
Advanced Search supports the searches mentioned above, plus additional searches by chemical component type, binding affinity, sub-component, and more. These types of searches can be combined and even amended with searches for the associated structures.
