Prediction of Biological Activity Spectra for Substances: Evaluation on the Diverse Sets of Drug-Like Structures

Abstract

The concept of Biological Activity Spectrum served as a basis for developing PASS (Prediction of Activity Spectra for Substances) software product. PASS predicts simultaneously more than 780 pharmacological effects and biochemical mechanisms based on the structural formula of a substance. It may be used for finding new targets (mechanisms) for known pharmaceuticals and for searching new biologically active substances. PASS prediction ability was evaluated by activity spectra prediction for 63 substances that are presented in the Molecule of the Month section of Prous Science (http://www.prous.com), belong to different chemical classes and reveal various types of biological activity. Mean accuracy of prediction turned out to be about 90%; therefore, it is reasonable to use PASS for finding and optimizing new lead compounds. A web-site with a new internet version of PASS is introduced into practice in December 2001 (http://www.ibmh.msk.su/PASS). On the site, one can find a detailed description of the PASS approach as well as some examples of its applications, and estimate the quality of prediction by submitting structures of substances with known activities.

ADME-Tox profiling of some water soluble chitosan derivatives

“…For the compounds considered in this study we use the following computational tools: (i) SwissADME [14] and FAFDrugs [15,16] to assess their pharmacokinetics and to predict their ADME-Tox profiles, (ii) PASS online [17] for envisaging their toxic/side effects, (iii) CarcinoPred-EL [18] to predict carcinogenicity, Pred-hERG4.0 [19] to assess cardiotoxicity and ENDOCRINE DISRUPTOME [20] to evaluate their endocrine disruption potential. These tools have been selected among the numerous computational utilities destined to predict the ADME-Tox profile and pharmacokinetics because of their continuous update, accessibility by free-login on the websites and of their robustness, accompanied by easy inputs and interpretations.…”

“…Prediction of Activity Spectra of Substances (PASS) is a computational tool allowing prediction of biological activity and/or toxic and side effects of a chemical compound starting from its structural formula, the mean accuracy of prediction being about 90 % [17]. PASS algorithm estimates the probability that the investigated compound belongs to a particular class of active compounds (Pa) or inactive compounds (Pi).…”

“…The two probabilities values (Pa and Pi) vary from 0 to 1 and are independent. Only those activities with Pa > Pi are considered as promising for a particular compound and a good accuracy of prediction is obtained when Pa > 0.7 [17].…”

Quaternary Alkylammonium Conjugates of Steroids: Synthesis, Molecular Structure, and Biological Studies

“…Since only the structural formula of the chemical compound is necessary to obtain a PASS prediction, this approach can be used at the earliest stages of investigation. There are many examples of the successful use of the PASS approach leading to new pharmacological agents [55][56][57][58][59]. The PASS software is useful for the study of the biological activity of secondary metabolites.…”

Synthesis, Spectroscopic and Semiempirical Studies of New Quaternary Alkylammonium Conjugates of Sterols

“…Since only the structural formula of the chemical compound is necessary to obtain a PASS prediction, this approach can be used at the earliest stages of investigation. There are many examples of the successful use of the PASS approach leading to new pharmacological agents [40][41][42][43][44]. The PASS software is useful for the study of biological activity of secondary metabolites.…”