Molecular fingerprints

Term · Chemistry · MLC-T-CHM-007491

Bit string representations of chemical structures, where each bit corresponds to the presence or absence of specific substructural features or patterns. These fingerprints are generated by algorithms that encode molecular information into a fixed-length binary vector. They are widely used in cheminformatics for similarity searching, clustering, and machine learning applications in drug discovery.

Table 1. Record
Identifier	MLC-T-CHM-007491
Field	Chemistry
Subject	Chemistry and Human Health
References	PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 250 (https://doi.org/10.1515/pac-2012-1204)
See also	Daylight fingerprints; Algorithm; Circular fingerprints; Extended connectivity fingerprints; Functional class fingerprints; Hashing; Path fingerprints

Record as JSON

{
  "id": "MLC-T-CHM-007491",
  "term": "Molecular fingerprints",
  "field": "Chemistry",
  "definition": "Bit string representations of chemical structures, where each bit corresponds to the presence or absence of specific substructural features or patterns. These fingerprints are generated by algorithms that encode molecular information into a fixed-length binary vector. They are widely used in cheminformatics for similarity searching, clustering, and machine learning applications in drug discovery.",
  "subject": "Chemistry and Human Health",
  "see_also": [
    "Daylight fingerprints",
    "algorithm",
    "circular fingerprints",
    "extended connectivity fingerprints",
    "functional class fingerprints",
    "hashing",
    "path fingerprints"
  ],
  "references": [
    "PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 250 (https://doi.org/10.1515/pac-2012-1204)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/molecular-fingerprints/"
}

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