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