Molecular Interaction Fields MIFs VolSurf

and HAC 10, may result in compounds with poor permeability (actively transported compounds and peptides excepted). The Ro5 compliance scheme had a major impact in the pharmaceutical industry due to its simplicity, and was rapidly adopted by lead discovery research teams. 

MIFs are obtained using GRID 3. surfaces, volumes and other descriptors are derived at different energy levels. 

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Fig. 17.1. Multivariate characterization with VolSurf descriptors. Molecular Interaction Fields (MIF shaded areas) are computed from the 3D-molecular structure. MIFs are transformed in a table of descriptors, and statistical multivariate analysis is performed.

Mannhold, R., Berellini, G., Carosati, E., Benedetti, P. Use of MIF-based VolSurf descriptors in physicochemical and pharmacokinetic studies. In Molecular Interaction Fields (Cruciani, G., Ed.), In Methods and Principles in Medicinal Chemistry (Mannhold, R., Kubinyi, H., Folkers, G., Eds), Vol. 27, Wiley-VCH Weinheim, 2006, pp. 173-196. 

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