PharmaExpert

PharmaExpert

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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

Key features of PharmaExpert 2020

To make the software even more user-friendly, the code of PharmaExpert has been improved especially with respect to the user interface. In addition, all parts of the code have been double-checked.
The number of synonyms for different activity types increased to 20,288 which enables you to search more effectively for your the activity terms of interest.

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    PharmaExpert

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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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