Comparative molecular similarity analysis

{
  "id": "MLC-T-CHM-002295",
  "term": "Comparative molecular similarity analysis",
  "field": "Chemistry",
  "definition": "A computational method used in drug design to correlate the biological activity of a set of molecules with their three-dimensional (3D) molecular properties, such as steric and electrostatic fields. This technique generates a 3D quantitative structure-activity relationship (QSAR) model that predicts the activity of new compounds. The method often employs partial least squares regression to build predictive models.",
  "subject": "Chemistry and Human Health",
  "see_also": [
    "3D property"
  ],
  "references": [
    "PAC, 2016, 88, 239. 'Glossary of terms used in computational drug design, part II (IUPAC Recommendations 2015)' on page 244 (https://doi.org/10.1515/pac-2012-1204)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/comparative-molecular-similarity-analysis/"
}