PharmaExpert

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?”

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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.