How to use the ElectroShape Polypharmacology server

The search module has four different sections:

Example SMILES for Aspirin: O=C(Oc1ccccc1C(=O)O)C

1. Search box

The search box allows you to change the search method and the objective of the search. You can select to perform a target fishing job or a side-effect search clicking on each button. The combobox at the left of the buttons allows you to select one of the possible search methods: 2D SEA (using Morgan fingerprints that only detect chemical similarity), 3D SEA (ElectroShape search using all the ligands in the database) or 3D MAX (ElectroShape using only the best ligand in the database, RECOMMENDED).

SMILES strings for most compounds can be obtained from PubChem or from any supplier.

2. Results list

Once you have performed a valid search, the results will be displayed in this box ordered from best to worst similarity. For 3D MAX the higher the better, while for SEA methods the lower the better.
If you click on any target, the boxes 3 and 4 will update the information of the network and compounds available for that target.

3. Network explorer

This block allows to you to explore the neighbors of the selected target in the results box. You can select, using the combobox which side to explorer: Ligand 2D, Ligand 3D or pure Target similarity networks. This box will show any related target if they exist. Clicking on any target of the network will display the compounds in the box 4.

4. Compound explorer

This block will show all the compounds available for a target. If you click on the name of the compound, the browser will open a new windows with the information in DrugBank.