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PASS specifications


Unique identifier OMICS_18393
Alternative name Prediction of Activity Spectra for Substances
Software type Package/Module
Interface Graphical user interface
Restrictions to use License purchase required
Input data A 2D structural formula of chemical compound.
Input format MOL, SD
Output data Some pharmacotherapeutic effects, biochemical mechanisms, toxicity, metabolism, gene regulation expression, transporter-related activities.
Operating system Mac OS, Windows
Computer skills Medium
Version 11.4.12
Stability Stable
Maintained Yes


No version available



  • person_outline Marc Nicklaus

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Publications for Prediction of Activity Spectra for Substances

PASS citations


Comparative sequence and structure inspired drug design for PilF protein of Neisseria meningitidis

Hum Genomics
PMCID: 4425860
PMID: 25928839
DOI: 10.1186/s40246-015-0027-1

[…] evaluated in medicinal chemistry. The ADME properties and its possible effects on health are determined using different bioinformatic tools like Molinspiration [], PASS (Prediction of Activity Spectra for Substances) [], ACD/Labs I-Lab 2.0 [], and Toxtree [].Molinspiration offers free online […]


Structural investigation of ginsenoside Rf with PPARγ major transcriptional factor of adipogenesis and its impact on adipocyte

PMCID: 4452529
PMID: 26045687
DOI: 10.1016/j.jgr.2014.10.002

[…] e active site residues of protein with compound Rf. Next, we characterized Rf pharmacologically by determining its absorption, distribution, metabolism, excretion and toxic (ADMET) properties and its prediction of activity spectra for substances (PASS). To validate these observations experimentally and to observe the outcome of Rf binding to PPARγ, we carried out in vitro experiments in which 3T3- […]


Identification of natural inhibitors against angiotensin I converting enzyme for cardiac safety using induced fit docking and MM GBSA studies

PMCID: 4189283
PMID: 25298685
DOI: 10.4103/0973-1296.139809
call_split See protocol

[…] nization states, tautomers, stereochemistries and ring conformations. The energy minimized compounds were subjected to biological activity prediction based on their structural orientation using PASS (Prediction of Activity Spectra for Substances) tool.[] […]


PASS Predicted Hepatoprotective Activity of Caesalpinia sappan in Thioacetamide Induced Liver Fibrosis in Rats

Sci World J
PMCID: 3950979
PMID: 24701154
DOI: 10.1155/2014/301879

[…] tective effect against CCl4 and acetaminophen induced liver damage in experimental animals [, ]. Thorough screening is necessary to understand the pharmacological action of the plant compounds [].The prediction of activity spectra for substances (PASS) software [], which predicted more than 300 pharmacological effects and biological and biochemical mechanisms based on the structural formula of the […]


Synthesis and PASS assisted in silico approach of some novel 2 substituted benzimidazole bearing a pyrimidine 2, 4, 6(trione) system as mucomembranous protector

PMCID: 3612337
PMID: 23559822
DOI: 10.4103/0975-7406.106563
call_split See protocol

[…] Estimation of general biological potential for drug-like compounds on the basis of their structural formulae can be performed with a computer program PASS (Prediction of Activity Spectra for Substances) that predicts more than 780 pharmacological effects. All the structures of the derivatives were built by ACD Chemsketch version 12.0 and saved as mol for […]


Designing of Protein Kinase C β II Inhibitors against Diabetic complications: Structure Based Drug Design, Induced Fit docking and analysis of active site conformational changes

PMCID: 3398787
PMID: 22829732
DOI: 10.6026/97320630008568
call_split See protocol

[…] PASS (Prediction of Activity Spectra for Substances) is a prediction tool for predicting the biological activity of the chemical structures on the basis of structural orientation [, ]. The SBDDIs were test […]

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PASS institution(s)
Laboratory of Structure-Function Based Drug Design, V.N. Orekhovich Institute of Biomedical Chemistry of the Russian Academy of Medical Sciences, Moscow, Russia; Computer Chemistry Center and Institute for Organic Chemistry, University of Erlangen-Nurnberg, Erlangen, Germany; Laboratory of Medicinal Chemistry, Center for Cancer Research, National Cancer Institute, National Institutes of Health, NCI-Frederick, Frederick, MD, USA
PASS funding source(s)
Supported by the U.S. Civil Research and Development Foundation (Grant # RC1-2064).

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