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Our calibrated model has poor predictive value: An example from the petroleum industry., , , and . Reliab. Eng. Syst. Saf., 91 (10-11): 1373-1381 (2006)Ultrafast shape recognition to search compound databases for similar molecular shapes., and . J. Comput. Chem., 28 (10): 1711-1723 (2007)Prospective virtual screening for novel p53-MDM2 inhibitors using ultrafast shape recognition., , and . J. Comput. Aided Mol. Des., 28 (2): 89-97 (2014)The Use of Random Forest to Predict Binding Affinity in Docking., , , and . IWBBIO (2), volume 9044 of Lecture Notes in Computer Science, page 238-247. Springer, (2015)Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors., , , and . J. Cheminformatics, 16 (1): 40 (December 2024)Machine learning prediction of cancer cell sensitivity to drugs based on genomic and chemical properties, , , , , , and . CoRR, (2012)Classical scoring functions for docking are unable to exploit large volumes of structural and interaction data., , , , , , , and . Bioinform., 35 (20): 3989-3995 (2019)A gentle introduction to understanding preclinical data for cancer pharmaco-omic modeling., , , and . Briefings Bioinform., (2021)Model calibration of a real petroleum reservoir using a parallel real-coded genetic algorithm., and . IEEE Congress on Evolutionary Computation, page 4313-4320. IEEE, (2007)The Importance of the Regression Model in the Structure-Based Prediction of Protein-Ligand Binding., , , and . CIBB, volume 8623 of Lecture Notes in Computer Science, page 219-230. Springer, (2014)