How Precise Are Our Quantitative Structure-Activity Relationship Derived Predictions for New Query Chemicals?

ABSTRACT: Quantitative structure-activity relationship (QSAR) models have long been used for making predictions and data gap filling in diverse fields including medicinal chemistry, predictive toxicology, environmental fate modeling, materials science, agricultural science, nanoscience, food science, and so forth. Usually a QSAR model is developed based on chemical information of a properly designed training set and corresponding experimental response data while the model is validated using one or more test set(s) for which the experimental response data are available. However, it is interesting to estimate the reliability of predictions when the model is applied to a completely new data set (true external set) even when the new data points are within applicability domain (AD) of the developed model

SUBMITTER: Roy K 

PROVIDER: S-EPMC6645132 | biostudies-literature | 2018 Sep

REPOSITORIES: biostudies-literature