One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome

HIGHLIGHTS

• who: Alice Capecchi from the (UNIVERSITY) have published the Article: One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome, in the Journal: (JOURNAL)
• what: The authors show that MAP4 outperforms substructure fingerprints in small_molecule benchmarking studies and at the same time outperforms other atom-pair fingerprints in a peptide benchmark designed to evaluate performance on large molecules. The authors show with the example of various interactive tree-maps (TMAPs) that MAP4 has excellent properties to map the chemical space of databases of molecules of interest across the life sciences such as bioactive . . .
  

   

  

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