Molecular Discovery VolSurf Plus v1.0.4 | 42 MB
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