PharmaExpert

PharmaExpert Logo
PharmaExpert analyzes the relationships between biological activities, drug-drug interactions and multiple targeting of chemical compounds and selects compounds that have a pre-defined biological activity. It helps answer a question like “How to select the most promising compounds among those known to interact with the selected protein?”

Click image to enlarge the picture.

What PharmaExpert can do

The input of the program is a (set of) SDfile(s) with PASS results.

PharmaExpert then allows to:

  • Select compounds with the required therapeutic, but without adverse effects;
  • Comparatively analyze compounds with similar structures;
  • Do a multitargeted selection of compounds with multiple mechanisms of action;
  • Assess drug-drug interactions with regard to their pharmacokinetic, pharmacodynamic, and adverse effects.
PharmaExpert performs these tasks through an elaborate system to assign:

  • Superclass–subclass relations between biological activities (see box below)
  • Mechanistic cause–effect relations in either direction:
    • Effects (e.g., anxiolytic effect) are traced back to a molecular mechanism (e.g., acting as 5-Hydroxytryptamine 1A agonist)
    • Mechanisms are predicted to exhibit certain effects

PharmaExpert interface

Several diagrams, e.g. pointing at different master regulators (figure below, red nodes), can be easily joined.

PharmaExpert interface. PharmaExpert analyzes the relationships between biological activities, drug-drug interactions and multiple targeting of chemical compounds and selects compounds that have a pre-defined biological activity.

PharmaExpert interface. (Click image for an enlarged view.)

More to gain an insight into PharmaExpert’s look-and-feel can be found on facebook

0-title 1a-start 1b-start-yellow 2-open-pass-sd-file 3-main-window 4-pa-values 5-effect-mechanism 6-search 7-search-results 8-multitarget-effect 9-multitarget-mechanisms 9-multitarget-mechanisms 10-multitarget-number 11-multitarget-result 12-multitarget-search 13-statistics-of-activity-spectra pharmaexpert-slider 15-d-d-i-additive 15b-d-d-i-additive 16-d-d-i-kinetic 17-d-d-i-all 17b-d-d-i-all

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Free demo

Thank you very much for your interest in the programs PASS and PharmaExpert!

Please contact us and you will be provided with your free trial version.

 

Information downloads

PharmaExpert Flyer (dowload; pdf, 0.4 MB)
Presentation (download; pdf, 0.7 MB)
PharmaExpert Info (download; pdf, 0.87 MB)
PharmaExpert User Guide (download; pdf, 1.1 MB)

Publications

Zakharov A.V., Varlamova E.V., Lagunin A.A., Dmitriev A.V., Muratov E.N., Fourches D., Kuz’min V.E., Poroikov V.V., Tropsha A., Nicklaus M.C. (2016). QSAR Modeling and Prediction of Drug-Drug Interactions. Molecular Pharmaceutics, 13 (2), 545–556. Link.

Ivanov S.M., Lagunin A.A., Poroikov V.V. (2016). In silico assessment of adverse drug reactions and associated mechanisms. Drug Discovery Today, 21 (1), 58-71. Link.

Lagunin A.A., Druzhilovsky D.S., Rudik A.V., Filimonov D.A., Gawande D., Suresh K., Goel R., Poroikov V.V. (2016). Capacities of computer evaluation of hidden potential of phytochemicals of medicinal plants of the traditional Indian Ayurvedic medicine. Biochemistry (Moscow) Supplement Series B: Biomedical Chemistry, 10 (1), 43–54. Link.

Lagunin A.A., Goel R.K., Gawande D.Y., Priynka P., Gloriozova T.A. Dmitriev A.V., Ivanov S.M., Rudik A.V., Konova V.I., Pogodin P.V., Druzhilovsky D.S., and Poroikov V.V. (2014). Chemo- and bioinformatics resources for in silico drug discovery from medicinal plants beyond their traditional use: a critical review. Natural Product Reports, 31 (11), 1585-1611. Link.

Choudhary K.M., Mishra A., Poroikov V.V., Goel R.K. (2013). Ameliorative effect of Curcumin on seizure severity, depression like behavior, learning and memory deficit in post-pentylenetetrazole-kindled mice. Eur. J. Pharmacol., 704 (1-3), 33-40. Link.

Kumar A., Lohan P., Aneja D.K., Gupta G.K., Kaushik D., Prakash O. (2012) Design, synthesis, computational and biological evaluation of some new hydrazino derivatives of DHA and pyranopyrazoles. Eur J Med Chem. 50:81-89. PubMed.

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.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.

Filz O., Lagunin A., Filimonov D., Poroikov V. (2008) Computer-aided prediction of QT-prolongation. SAR QSAR Environ. Res. 19:81-90. PubMed.

Benaamane N., Nedjar-Kolli B., Bentarzi Y., Hammal L., Geronikaki A., Eleftheriou P., Lagunin A. (2008) Synthesis and in silico biological activity evaluation of new N-substituted pyrazolo-oxazin-2-one systems. Bioorg. Med. Chem. 16:3059-3066. PubMed.

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