Applicability domain

Term · Chemistry · MLC-T-CHM-000752

The response and chemical structure space in which a computational model, such as a quantitative structure-activity relationship (QSAR) model, is expected to make reliable predictions. It defines the scope of the model based on the properties of the molecules in the training set. Predictions for compounds that fall outside this domain are considered extrapolations and have a higher degree of uncertainty.

Table 1. Record
Identifier	MLC-T-CHM-000752
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 241 (https://doi.org/10.1515/pac-2012-1204)

Record as JSON

{
  "id": "MLC-T-CHM-000752",
  "term": "Applicability domain",
  "field": "Chemistry",
  "definition": "The response and chemical structure space in which a computational model, such as a quantitative structure-activity relationship (QSAR) model, is expected to make reliable predictions. It defines the scope of the model based on the properties of the molecules in the training set. Predictions for compounds that fall outside this domain are considered extrapolations and have a higher degree of uncertainty.",
  "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 241 (https://doi.org/10.1515/pac-2012-1204)"
  ],
  "url": "https://mlchart.com/terminology/chemistry/applicability-domain/"
}

Record 802 of 13,676 in Chemistry terminology (MLC-0109). Request the full dataset.