webMolCS: Visualizing Molecules in 3D Chemical Space

Fingerprint Sim map PCA map
Atom Pair Fingerprint (APfp)
SMILES Fingerprint (SMIfp)
Molecular Quantum Number (MQN)
Pharmacophore Extended Atom Pair Fingerprint (Xfp)
Daylight Type Substructure Fingerprint (Sfp)
Circular Extended Connectivity Fingerprint (ECfp4)

*1) Approximate time is shown (as button label) for calculation of map for 1000 compounds.

*2) To generate the map for your set: input the compound list in the below text box and hit a button (corresponding to a fingerprint and a method of your choice) in the above table.

*3) Click here for Help page


Input: SMILES+" "+Name of molecule+" "+Value for color code (optional)

Example: C1CCCCC1 test

Example: C1CCCCC1 test 0.2

Input up to 5000 molecules. The first molecule in the list is used as reference for similarity sorting. Simply copy-paste your input in below text box or select the file using Choose file button.

Clear List


webMolCS: Demo Examples

Fingerprint Sim map
(A)
PCA map
(A)
Sim map
(B)
PCA map
(B)
Sim map
(C)
PCA map
(C)
Sim map
(D)
PCA map
(D)
Atom Pair Fingerprint (APfp)
SMILES Fingerprint (SMIfp)
Molecular Quantum Number (MQN)
Pharmacophore Extended Atom Pair Fingerprint (Xfp)
Daylight Type Substructure Fingerprint (Sfp)
Circular Extended Connectivity FIngerprint (ECfp4)

Set A: 5000 nearest neighbors of nicotine extracted from GDB-13. Click here for input file.

Set B: 1503 Aurora A kinase inhibitors from ChEMBL. Click here for input file.

Set C: 48 Aurora A Kinase Inhibitors reported from our group. Click here for input file.

Set D: 197 compounds active against three different targets. 100 compounds for Focal adhesion kinase 1 (fak1), 56 compounds for Thymidine kinase (kith) and 41 compounds for Catechol O-methyltransferase (comt). Compounds were extracted from eDUD database. Click here for input file.

To access the 3D-map click on a button (corresponding to set, fingerprint and method of your choice) in the above table.