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VolSurf³

VolSurf³ is a computational procedure designed for a fast generation of quantitative molecular and atomic descriptors. These descriptors fully exploit the advantages of combining machine learning and quantum mechanics to obtain chemically-aware descriptors that can then be successfully applied to DMPK properties predictions, pattern recognition techniques for specific ADME properties, medicinal chemistry applications, and for quantitative structure-property relationships (QSPR) investigations.