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Getting Started

The current release of CHEESE Search supports the following features:

  • Similarity search using different metrics and filters.
  • Google image search like interface.
  • Ultrafast property prediction with high accuracy.

Search bar options

CHEESE Search bar has the following options:

  • Search by SMILES - search by SMILES string
  • Draw Structure - draw a molecule and search by it
  • Fetch random molecule - fetch a random molecule from the database to search by it

Metrics

For detailed description please see "Similarity metrics" tab:

  • 2D Fingerprint - search by 2D fingerprint similarity
  • 3D Shape - search by 3D shape similarity
  • 3D Electrostatic - search by 3D electrostatic similarity
  • 3D Shape-Electrostatic - search by 3D shape-electrostatic similarity
  • Consensus - search by consensus of all 2D, 3D shape, 3D electrostatic and 3D shape-electrostatic similarities weighted equally

Search quality

  • Number of results - number of nearest neighbors to return
  • Search type - Fast, Accurate or Very accurate (the more accurate the slower the search, but the search recall is higher)

Selecting databases

You can use the checkbox to select the databases that you want to search. Currently available databases include :

  • ENAMINE-REAL : 5.5 Billion molecules
  • ZINC15 : 700 Million molecules
  • MCULE-FULL : 42 Million molecules
  • MCULE IN-STOCK : 5.9 Million molecules
  • EXPLORE-DIVERSE : 11 Million molecules
  • EXPLORE-ENUMERATED : 54 Million molecules

Important note !! In case some database is not visible in the drop down, please click on any database and the others are going to appear.

Browsing molecules

Google-images like responsive browsing of molecules. You can click on a molecule to see more similar ones.