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Search ChEMBL database (version 0.10.1+galaxy4)

SMILES input type:

Enter SMILES as either text or file.

SMILES input:

Enter SMILES for a compound.

Search type:

Search for compounds are similar to the SMILES input, or which contain the SMILES input as a substructure

Tanimoto cutoff score:

Score for similarity search. Minimum value is 40.

Filter to return only approved drugs:

Filter to return only biotherapeutic molecules:

Filter to return only natural products:

Filter for Lipinski's Rule of Five:

Search the ChEMBL database for compounds which resemble a SMILES string. Two search options are possible: similarity (searches for compounds which are similar to the input within a specified Tanimoto cutoff) and substructure (searches for compounds which contain the input substructure).

Results can be filtered for compounds which are 1) approved drugs 2) biotherapeutic 3) natural products and 4) fulfil all of the Lipinski rule of five criteria.

Input

A single molecule in SMILES format. This can be submitted either as text or as a file containing the SMILES string on the first line. Note that if the file contains multiple lines, only the SMILES string on the first line will be used for the search.

Output

A SMILES file with search results, each on a new line.