The effect of noise on the predictive limit of QSAR models.

ABSTRACT: A key challenge in the field of Quantitative Structure Activity Relationships (QSAR) is how to effectively treat experimental error in the training and evaluation of computational models. It is often assumed in the field of QSAR that models cannot produce predictions which are more accurate than their training data. Additionally, it is implicitly assumed, by necessity, that data points in test sets or validation sets do not contain error, and that each data point is a population mean. This work proposes the hypothesis that QSAR models can make predictions which are more accurate than their training data and that the error-free test set assumption leads to a significant misevaluation of model performance. This work used 8 datasets with six different common QSAR endpoints, because different

SUBMITTER: Kolmar SS 

PROVIDER: S-EPMC8613965 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature