Skip to main content
. 2021 Sep 28;13:75. doi: 10.1186/s13321-021-00557-5

Table 6.

Example showing the property (pKa and anticommensal effect) predictions and associated uncertainties for 3 molecules

Name Anticommensal effect Confidence Credibility pKa^ Q = 0.025 Q = 0.975
G00001 Inactive 0.95 0.57 9.62 4.89 11.49
G00002 Active 0.95 0.51 4.41 − 1.60 13.06
G00003 Inactive 0.95 0.57 3.37 1.66 6.10

Q=0.025 and Q=0.975 are the predictions calculated at percentiles 0.025 and 0.975 and allow for 95% prediction intervals