The present utility and future potential for medicinal chemistry of QSAR/QSPR with whole molecule descriptors.
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.
Katritzky
Alan R
AR
Department of Chemistry, University of Florida, Gainesvilleracas, Florida 32611, USA. katritzky@chem.ufl.edu
Fara
Dan C
DC
Petrukhin
Ruslan O
RO
Tatham
Douglas B
DB
Maran
Uko
U
Lomaka
Andre
A
Karelson
Mati
M
D000818:Animals; D020650:Combinatorial Chemistry Techniques; D017076:Computer-Aided Design; D015195:Drug Design; D006801:Humans; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship