The number of predictable activity types is 8,565
, and 1,957
activity types are in the recommended activity list. The average invariant accuracy of prediction (IAP) exceeded 0.93
for all 8,565
predictable activities, and is over 0.97
for the recommended activities. Depending on the particular purpose, the user may include into the predictable activity list any of the 8,565
activity types using the “Selection” procedure.
In PASS 2022, the MNA descriptors (for prediction of activity spectra or for adding substances to SAR Base) are generated if structure corresponds to the following criteria:
- each of the atoms in a molecule must be presented by atom symbol from the periodic table. Symbols of unspecified atom A, Q, *, or R group labels are not allowed;
- each of the bonds in a molecule must be covalent bond presented by single, double or triple bond types only.
All other limitations on the structural formulae implemented in the previous PASS versions (only one uncharged component, minimum three carbon atoms in the structure, MW<1,250) are not applied anymore.
If the structure does not correspond to these criteria or the input data contains any other errors, a message about the first critical error will be received.
For a multicomponent structure, only the largest component (with the largest number of heavy atoms) is taken into account.
Based on the prediction results, you can evaluate the contribution of each of the atoms of the structure to the estimated biological activity. Select the desired biological activity in the predicted activity spectra by clicking on it; then, each of the atoms of the structure will be colored according to the following scheme:
Light Green Pa = 1, Pi = 0 (atom promotes activity)
Light Red Pa = 0, Pi = 1 (atom promotes inactivity)
Light Blue Pa = 0, Pi = 0 (atom does not generate any signal)
Grey Pa = 0.33, Pi = 0.33 (atom equivocal for weak signal)
Acyclovir, selected activity – “Antineoplastic enhancer”.