What is PASS about?
The acronym PASS stands for Prediction of Activity Spectra for Substances. Upon entering a structural formula of a chemical substance, the program returns the potential biological activities of this compound.
PASS has been well accepted by the community, and is now actively used in the field of medicinal chemistry, by both academic organizations and pharma companies.
There are over 200 third-party publications with references to PASS. Some of the most recent papers that provide experimental evaluation of PASS predictions are listed here.
To execute the prediction, PASS requires a knowledge base about structure-activity relationships for compounds with known biological activities. This is provided by SAR Base, containing the analysis results obtained with an in-house training set of more than 250,000 compounds with known biological activities. This training set is continuously curated and expanded. SAR Base can also be replaced by an exclusive knowledge base, which can be created using in-house data. The knowledge base together with the user-defined constraints of biological activities of interest and relevant parameters provides PASS the starting point for the computational prediction.
Recent PASS Publications:
Ivanov, S.M., Lagunin, A.A., Zakharov, A.V., Filimonov, D.A., Poroikov, V.V. (2013) Computer Search for Molecular Mechanisms of Ulcerogenic Action of Non-Steroidal Anti-Inflammatory Drugs. Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry 7:40–45. link.
Korolev, S.P., Kondrashina, O.V., Druzhilovsky, D.S., Starosotnikov, A.M., Dutov, M.D., Bastrakov, M.A., Dalinger, I.L., Filimonov, D.A., Shevelev, S.A., Poroikov, V.V., Agapkina, Y.Y., Gottikh, M.B. (2013) Structural-Functional Analysis of 2,1,3-Benzoxadiazoles and Their N-oxides As HIV-1 Integrase Inhibitors. Acta Naturae 5:63–72. 23556131.
Lagunin, A.A., Gloriozova, T.A., Dmitriev, A.V., Volgina, N.E., Poroikov, V.V. (2013) Computer evaluation of drug interactions with P-glycoprotein. Bull. Exp. Biol. Med. 154:521–524. 23486596.
Zakharov, A.V., Peach, M.L., Sitzmann, M., Filippov, I.V., McCartney, H.J., Smith, L.H., Pugliese, A., Nicklaus, M.C. (2012) Computational tools and resources for metabolism-related property predictions. 2. Application to prediction of half-life time in human liver microsomes. Future Med. Chem. 4:1933–1944. 23088274.
Filz, O.A., Lagunin A.A., Filimonov D.A., Poroikov V.V. (2012) In silico fragment-based drug design using a PASS approach. SAR QSAR Environ. Res. 23:279–296. PubMed.
Lagunin A., Zakharov A., Filimonov D., Poroikov V. (2011) QSAR modelling of rat acute toxicity on the basis of PASS prediction. Mol. Inform. 30:241–250. Link.
Lagunin A., Filimonov D., Poroikov V. (2010) Multi-targeted natural products evaluation based on biological activity prediction with PASS. Curr. Pharm. Des. 16:1703-1717. PubMed.
Geronikaki A., Vicini P., Dabarakis N., Lagunin A., Poroikov V., Dearden J., Modarresi H., Hewitt M., Theophilidis G. (2009) Evaluation of the local anaesthetic activity of 3-aminobenzo[d]isothiazole derivatives using the rat sciatic nerve model. Eur. J. Med. Chem. 44:473-481. PubMed.
Geronikaki A.A., Lagunin A.A., Hadjipavlou-Litina D.I., Eleftheriou P.T., Filimonov D.A., Poroikov V.V., Alam I., Saxena A.K. (2008) Computer-aided discovery of anti-inflammatory thiazolidinones with dual cyclooxygenase/lipoxygenase inhibition. J. Med. Chem. 51:1601-1609. PubMed.
Geronikaki A., Druzhilovsky D., Zakharov A., Poroikov V. (2008). Computer-aided predictions for medicinal chemistry via Internet. SAR & QSAR Environ. Res. 19:27-38. PubMed
Sergeiko A., Poroikov V.V., Hanus L.O., Dembitsky V.M. (2008) Cyclobutane-containing alkaloids: origin, synthesis, and biological activities. Open Med. Chem. J. 15:26-37. PubMed.
Devillers J., Marchand-Geneste N., Doré J.C., Porcher J.M., Poroikov V. (2007) Endocrine disruption profile analysis of 11,416 chemicals from chemometrical tools. SARQSAR Environ. Res. 18:181-193. PubMed.
Poroikov V., Filimonov D., Lagunin A., Gloriozova T., Zakharov A. (2007) PASS: identification of probable targets and mechanisms of toxicity. SAR QSAR Environ. Res. 18:101-110. PubMed.
Devillers J., Doré J.C., Guyot M., Poroikov V., Gloriozova T., Lagunin A., Filimonov D. (2007) Prediction of biological activity profiles of cyanobacterial secondary metabolites. SAR QSAR Environ. Res. 18:629-643. PubMed.
Dembitsky V.M., Gloriozova T.A., Poroikov V.V. (2007) Natural peroxy anticancer agents. Mini Rev. Med. Chem. 7:571-589. PubMed.
Lagunin A.A., Zakharov A.V., Filimonov D.A., Poroikov V.V. (2007) A new approach to QSAR modelling of acute toxicity. SAR QSAR Environ. Res. 18:285-298. PubMed.
Click here for a more extended PASS bibliography.