Computer-assisted drug design

{
  "id": "MLC-T-CHM-002351",
  "term": "Computer-assisted drug design",
  "field": "Chemistry",
  "definition": "The application of computational methods and software tools to facilitate the discovery and development of new pharmaceutical drugs. This approach involves modeling molecular interactions between potential drug candidates and biological targets to predict binding affinity and pharmacological activity. Techniques include molecular docking, molecular dynamics simulations, and quantitative structure-activity relationships.",
  "subject": "Chemistry and Human Health",
  "see_also": [
    "drug design"
  ],
  "references": [
    "PAC, 1997, 69, 1137. 'Glossary of terms used in computational drug design (IUPAC Recommendations 1997)' on page 1141 (https://doi.org/10.1351/pac199769051137)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/computer-assisted-drug-design/"
}