The results of prediction contain the names of activities, Pa (the probability that the compound will be active) and Pi (the probability that compound will be inactive). When you make a prediction, only activities with Pa > Pi are considered as possible for a particular compound. The user can select a different threshold for displaying prediction results using the "Define Cut-off" drop-down list.

It is necessary to remember that probability Pa first of all reflects the similarity of molecule under prediction with the structures of molecules, which are the most typical in a sub-set of "actives" in the training set. Therefore, usually there is no direct correlation between the Pa values and quantitative characteristics of activities.

Even active and potent compound, whose structure is not typical to the structures of "actives" from the training set, may obtain a low Pa value and even Pa < Pi during the prediction. Taking this into account, the following interpretation of prediction results is possible.

If, for instance, Pa value equals to 0.9, then for 90% of "actives" from the training set, only for 10% of "actives" this value is higher. If we decline the suggestion that this compound is active, we will make a wrong decision with probability 0.9.

In case if Pa value is less than 0.5, but Pa > Pi , then if we decline the suggestion that this compound is active, we will make a wrong decision with probability less than 0.5. In such case the probability to confirm this kind of activity in the experiment is small, but it will be confirmed more than 50% chances that this structure has a high novelty and may become New Chemical Entity (NCE).

If the predicted biological activity spectrum is wide, the structure of the compound is quite simple, and does not contain peculiarities, which are responsible for the selectivity of its biological action.

Based on these criteria, one may choose which activities have to be tested for the studied compounds on the basis of compromise between the novelty of pharmacological action and the risk to obtain the negative result in experimental testing. Certainly, one will also take into account a particular interest to some kinds of activity, experimental facilities, etc.