PASS Prediction of Activity Spectra for

A Russian expert system, PASS (prediction of activity spectra for substances) [84], uses substructural descriptors called multilevel neighborhoods of atoms [85] to predict over 900 different pharmacological activities from molecular structure. These activities include a number of toxicity end points such as carcinogenicity, mutagenicity, teratogenicity, and embryotoxicity. The accuracy of prediction has been shown [86] to range from about 85% to over 90%. One-off predictions can be obtained free of charge on the PASS website [84]. 

Lagunin, A., Stepanchikova, A., Filimonov, D. and Poroikov, V. (2000) PASS prediction of activity spectra for biologically active substances. Bioinformatics (Oxford, England), 16 (8), 747-748. 

Using in silico prediction of biological activity, various attempts have been made to estimate pharmacological properties of molecules based on their structure. PASS (Prediction of Activity Spectra for Substance) (http //www. ibmh.msk.su/PASS) estimates the probabilities for more than 400 pharmacological effects, mechanisms of action, and such specific toxicity or mutagenicity, carcinogenicity, teratogenicity and embryotoxicity. Based only on structural formula, an estimate is made of which kinds of activity are... 

Anzali, S., Barnickel, G., Cezanne, B., Krug, M., Filimonov, D., Poroikov, V., Discriminating between drugs and nondrugs by prediction of activity spectra for substances (PASS), J. Med. Chem. 2001, 44, 2432-2437. 

V. Discriminating between dmgs and nondrugs by prediction of activity spectra for substances (PASS)./. Med. Chem. 2001, 44, 3325-3329. 

The main purpose of PASS is the prediction of activity spectra for new, possibly not yet synthesized compounds. Therefore, the general principle of the PASS algorithm is the exclusion from SAR Base of substances that is equivalent to the substance under prediction. So, if molecule n is equivalent to the molecule under prediction then this substance is excluded from sums in (Equations 6.17a,b). 

Filimonov, D.A. and Poroikov, V.V. (1996) PASS computerized prediction of biological activity spectra for chemical substances, in Bioactive Compound Design Possibilities for Industrial Use (eds M.G. Ford, R. Greenwood, G.T. Brooks, and R. Franke,), Bios Scientific Publishers, Portsmouth, UK, pp. 47-56. 

Poroikov V, Lagunin A, Filimonov D (2005) PASS prediction of biological activity spectra for substances. In Helma C (ed) Predictive toxicology. Taylor Francis, New-York, pp 459 78... 

Poroikov VV, Filimonov DA, Borodina YuV, Lagunin AA, Kos A. Robustness of biological activity spectra predicting by computer program PASS for non-congeneric sets of chemical compounds. J Chem Inf Comput Sci 2000 40 1349-55. 

Since the predicted with PASS biological activity spectra contain the estimates of probabilities for the pharmacological main and side effects, molecular mechanisms of action and specific toxicity, the choice of the most prospective compounds from the available samples of chemical compounds can be realized on the basis of complex criteria. Both the presence of targeted biological effects... 

Algorithm for identification of pharmacodynamic drag interactions is based on comparison of biological activity spectra of the compounds (in the block diagram they are labeled as compound 1 and compound 2), predicted by PASS, together with information from the PharmaExpert knowledge base ( activity-activity relationships). Antagonistic pharmacodynamic effects are determined by ... 

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