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. 2020 Feb 19;60(3):1215–1223. doi: 10.1021/acs.jcim.9b01057

Table 1. Number of Chemicals (Total, Actives, and Inactives) Included in the CoMPARA Binding, Antagonism, and Agonism Evaluation Sets and Number of Models Developed within the CoMPARA Project for Each Endpoint.

  binding antagonism agonism
number of chemicals 3540 3667 4408
active 411 (11.6%) 314 (8.6%) 164 (3.7%)
inactive 3129 (88.4%) 3353 (91.4%) 4244 (96.3%)
individual QSAR models 34 22 21