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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.

Key Features:

  1. Calculate ADME relevant descriptors and perform statistical modelling using experimental data
  2. Predict the behaviour of new compounds based on new or established ADME models
  3. Interactively sketch structural modifications to optimise ideas according to multiple criteria
  4. Select compounds with similar ADME properties to a query structure

Package content

VolSurf+ Modeller

  • Conformational search and internal hydrogen bond search for increased accuracy
  • 128 ADME relevant descriptors
  • Visualise GRID fields to aid descriptor interpretation
  • Up to 18 graphical analysis methods to aid model interpretation

VolSurf+ Designer

  • Access existing custom or standard models
  • Project new compounds simultaneously into multiple models
  • Sketch compound changes for interactive optimization according to multiple criteria

VolSurf+ Selector

  • Perform virtual screening to find new compounds with similar ADME properties to a query structure


VolSurf+ is available for Windows® and Linux® operating systems.

Editions comparison

VolSurf+ comes in two editions: Solo and Suite

VolSurf+ Solo provides interactive interfaces for ADME modeling, design, and virtual screening; VolSurf+ Suite provides unlimited interface access and also command-line utilities for wider enterprise deployment in cheminformatics processes.