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.A more complete description of the original VolSurf method and derived models is available in the references section.
- Calculate ADME relevant descriptors and perform statistical modelling using experimental data
- Predict the behaviour of new compounds based on new or established ADME models
- Interactively sketch structural modifications to optimise ideas according to multiple criteria
- Select compounds with similar ADME properties to a query structure