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.

References

• Sara Tortorella, Emanuele Carosati, Giulia Sorbi, Giovanni Bocci, Simon Cross, Gabriele Cruciani, Loriano Storchi
  Combining machine learning and quantum mechanics yields more chemically aware molecular descriptors for medicinal chemistry applications
  J. Comp. Chem., 2021