The pharmacokinetic behaviour of compounds is linked to
their efficacy and thus is critical for drug discovery.
Understanding how to optimise compounds according to
multiple simultaneous criteria is a great advantage in
focusing design efforts.
VolSurf+ creates 128 molecular descriptors from 3D
Molecular Interaction Fields (MIFs) produced by our
software GRID, which are particularly relevant to ADME
prediction and are also simple to interpret. One example
would be the interaction energy moment descriptor between
hydrophobic and hydrophilic regions, which is important for
membrane permeability prediction. These can then be used
with provided chemometric tools to build statistical models.
VolSurf+ also comes with a number of models that we have
developed using both public and pharmaceutical data,
including passive intestinal absorption, blood-brain
barrier permeation, solubility, protein binding, volume of
distribution, and metabolic stability.

http://www.moldiscovery.com

Download File Size:41 MB

---