q-ADME: Revolutionary approach to prediction of pharmacokinetic properties

• The first implementation of a brand new approach to prediction of ADME parameters.
• Based on entirely different paradigm than QSPR.
• Built on the premise that ADME properties of molecules are governed by physical-chemical parameters and ability to interact with some key proteins.
• For the first time we identified proteins, binding to which correlates well with FA and T1/2. This enabled us to simulate the active component of the ADME properties that has been the heel of Achilles for existing computational approaches still.

Predicted properties:

• Drug half-life (T1/2)
• Fraction of oral dose absorbed (FA)
• Caco-2 permeability
• Volume of distribution (VD)
• Octanol/water distribution coefficient (LogP)

Science behind q-ADMET

ADMET report sample