copy/paste the SMILES in the text area, wait for your molecule to be displayed in the sketcher, check it then click on the import button at the bottom of the web page
directly sketch your molecule in the MArvin JS editor then click on the import button
If the importation was correctly done a message in green will appear on the top right of the page.
Choose which type of fingerprint you want to use. Here are some guidance to help you choose the most adequate fingerprint to search iPPI-DB :
Extended-connectivity fingerprints (ECFPs) are a novel class of topological fingerprints for molecular characterization. Historically, topological fingerprints were developed for substructure and similarity searching. ECFPs were developed specifically for structure-activity modeling. ECFPs are circular fingerprints with a number of useful qualities: they can be very rapidly calculated; they are not predefined and can represent an essentially infinite number of different molecular features (including stereochemical information); their features represent the presence of particular substructures, allowing easier interpretation of analysis results; and the ECFP algorithm can be tailored to generate different types of circular fingerprints, optimized for different uses. Ref: Extended-connectivity fingerprints., 50(5), 742-754.
FCFP is a variant of extended connectivity atom type (ECFP) fingerprint, differing from the latter in the assignment of initial code. The highly specific initial atoms types in ECFP fingerprints are replaced with more general atom types, with functional meaning in the FCFP fingerprints.
Click on the search button to launch the chemical similarity search of the top 20 most similar compounds to your input molecule along with their binding data. The similarity is calculated with the tanimoto index and no threshold will be applied.
The process running, please wait...
1- Import your molecule
Paste the SMILES of your molecule here :
Sketch or upload (in .mol format and in 2D only) it here :
No molecule imported yet.
2- Choose your search criteria
Which fingerprints do you want to use ?
The process is retrieving the 20 closest iPPI-DB compounds. This may take some time, please wait...