Development and Evaluation of Conformal Prediction Methods for Quantitative Structure–Activity Relationship
Author:
Affiliation:
1. Early Development Statistics, Merck & Co., Inc., Rahway, New Jersey 07065, United States
2. Modeling and Informatics, Merck & Co., Inc., Rahway, New Jersey 07033, United States
Publisher
American Chemical Society (ACS)
Link
https://pubs.acs.org/doi/pdf/10.1021/acsomega.4c02017
Reference75 articles.
1. QSAR Modeling: Where Have You Been? Where Are You Going To?
2. QSAR without borders
3. Xu, Y. Artificial Intelligence in Drug Design; Springer, 2022; pp 233–260.
4. Uncertainty in QSAR Predictions
5. The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity
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