PASS - Drug design software

The acronym PASS stands for Prediction of Activity Spectra for Substances. After entering structural formulas of organic compounds - either a single structure or a big library - the program instantly gives a list of predicted bioactivities, accompanied by estimated mathematical probabilities.


Key features of PASS:
• Chemical structures are represented with Multilevel Neighborhood of Atoms (MNA) descriptors
• Activity spectra for libraries of compounds can be predicted within minutes
• Atoms of every structure are colored according to their contribution to the chosen activity
• Possibility to create and train own SAR bases and to modify the included SAR base
• Currently, 4,444 bioactivities can be predicted with the included SAR base
• Mathematical algorithm based on Bayesian estimates of probabilities

PASS can quickly predict biological activity spectra for organic drug-like compounds qualitatively. The activities that can be predicted range from pharmacotherapeutic effects, biochemical mechanisms and toxic and adverse effects to influence on the metabolism, gene regulation and transporter-related activities. The software runs under Windows.

PASS has been developed by Vladimir Poroikov, Dmitry Filimonov & Associates currently working in the Department for Bioinformatics at the Institute of Biomedical Chemistry, Russian Academy of Medical Sciences in Moscow (

A free demo version, as well as further information, is available on our website. 

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