Cheminformatics
How computers store, compare and search molecules: SMILES, fingerprints, similarity and substructure search.
What is SMILES?
SMILES is a line notation that writes a molecule's structure as a short text string, such as CCO for ethanol, so software can store, search and exchange it.
What is a molecular fingerprint?
A molecular fingerprint encodes a molecule's structural features as a fixed-length bit or count vector so that millions of molecules can be compared quickly.
What is Tanimoto similarity?
Tanimoto similarity compares two molecular fingerprints as shared features divided by total features, giving a score from 0 (nothing in common) to 1 (identical fingerprints).
What is substructure search?
Substructure search finds every molecule in a library that contains a given fragment or pattern, such as a ring system or functional group.
Put it into practice
Screen, dock and order compounds in one place
Pyxis Discovery combines macrocycle and small-molecule libraries with similarity search, docking and structure prediction in the browser.