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