Target prediction

• PPB a polypharmacology browser for target prediction in ChEMBL
• PPB2 Publication version of PPB2 (ChEMBL22)

Chemistry

• Chemistry Learning Game
• Dendrimer Builder
• SmilesDrawer
• SmilesDrawer 2.0 check out the playground section to interactively draw your own SMILES
• Natural Product Classifier natural product from plants, bacteria, or fungi?

Visualization

• Faerun for an Interactive 3D-Visualization of SureChEMBL in the web browser, also available as a Python package
• webDrugCS for an Interactive 3D-Visualization of DrugBank chemical space in the web browser
• webMolCs for an Interactive 3D-Visualization of custom chemical spaces in the web browser
• PDB-Explorer for interactive visualization and similarity search of the RSCB Protein Databank in shape space
• TMAP for the interactive visualization of large high-dimensional data sets

TMAP Examples
- Visualizing the diverse applicability of the MAP4 fingerprint
- Screening for potential human DMT1-inhibiting compounds in ChEMBL
- ZIP8- and DMT1-inhibitory fragments along with other screening compounds, random samples of GDB17 and commercial fragments

Database Similarity Search

• Multi Fingerprint Browser for the ZINC Database (MQN, SMIfp, Sfp, ECfp4, inludes clustering)
• Multi Fingerprint Browser for the ChEMBL Database (MQN, SMIfp, SMIfp, APfp, Xfp, Sfp, ECfp4)
• Multi Fingerprint Browser for the Fragment Database FDB-17 (MQN, SMIfp, SMIfp, APfp, Xfp, Sfp, ECfp4)
• MQN Browser for GDB-11, GDB-13, GDB-17, DrugBank, ChEMBL, PubChem, ZINC, Fragrances
• SMIfp Browser for GDB-11, GDB-13, GDB-17, DrugBank, ChEMBL, PubChem, ZINC
• APfp Browser for ZINC, GDB-17
• Xfp Browser for ZINC, GDB-17, GDB4c
• 3D-APfp Browser for ZINC
• 3D-Xfp Browser for ZINC, GDB4c
• MXFP Browser for Non-Lipinski PubChem and Non-Lipinski ChEMBL Currently Unavailable due to maintenance
• MQN, ECFP and MHFP Browser for GDBMedChem
• MQN, ECFP and MHFP Browser for GDBChEMBL

Downloadable Tools

Virtual Reality

• Virtual Reality Chemical Space An interactive representation of Drugbank chemical space in virtual reality (VR)

Mapplets

• GDB-11, GDB-13,DrugBank, ChEMBL, PubChem
• ZINC, GDB-13 and PubChem
• ZINC
• Fragrances
• GDB4c Similarity-Mapplet
• FDB-17-Mapplet (MQN and SMIfp)
• SMIfp-Mapplet (GDB-11, GDB-13, GDB-17, DrugBank, ChEMBL, PubChem, ZINC)
• Similarity-Mapplet (Using ChEMBL, eDUD and User defined sets)

Source Code

• Source code for MHFP6 a probabilistic molecular fingerprint for big data settings, based on ECFP and MinHash
• Source code for Faerun (the FUn framework)
• Source code for the Faerun Python package.
• Source code for the MQN, SMIfp, APfp, Xfp, 3DAPfp and 3DXfp calculation
• Source code for SmilesDrawer