Comparative molecular field analysis

{
  "id": "MLC-T-CHM-002294",
  "term": "Comparative molecular field analysis",
  "field": "Chemistry",
  "definition": "A 3D quantitative structure-activity relationship (QSAR) method that correlates the biological activity of a set of molecules with their steric and electrostatic fields. Molecules are aligned in a 3D grid, and probe atoms calculate interaction energies at each grid point, generating field descriptors. These descriptors are then used in partial least squares (PLS) regression to build predictive models, often incorporating hydrophobicity.",
  "subject": "Chemistry and Human Health",
  "see_also": [
    "hydrophobicity"
  ],
  "references": [
    "PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1140 (https://doi.org/10.1351/pac199769051137)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/comparative-molecular-field-analysis/"
}