The Present Utility and Future Potential for Medicinal Chemistry of QSAR / QSPR with Whole Molecule Descriptors
ALAN ROY KATRITZKY, Dan C. Fara, Ruslan Petrukhin, Douglas B. Tatham, Uko Maran, Andre Lomaka, Mati M. Karelson · Current Topics in Medicinal Chemistry · 2002
Whole-molecule descriptors are obtained computationally from molecular structures using a variety of programs. Their applications are reviewed in the areas of solubility, bioavailability, bio- and nonbio-degradability and toxicity. Keywords: degradability, QSPR, quantum chemical