Key features of PASS 2022

PASS training set
The general PASS training set was corrected and extended; thus, PASS 2022 SAR Base includes 1,614,066 (1,368,353 in PASS 2020) drugs, drug-candidates, pharmaceutical agents and chemical probes, as well as compounds for which specific toxicity information is known.
Biological activities list
The entire activity list includes 10,112 terms describing biological activities (9,942 in PASS 2020). About two hundred novel biological activities were added including: Antiviral (Coronavirus), Antiviral (SARS coronavirus), 3C-Like protease (SARS coronavirus) inhibitor, Papain-like protease (SARS coronavirus) inhibitor.
Pairwise structure-activity
In PASS 2022 the total number of pairwise structure-activity records is 5,174,855 (4,288,195 in PASS 2020), with an average of 512 compounds per activity and 3.2 activities per compound.
Predictable activity types
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”.