Toward novel universal descriptors: charge fingerprints.
Although there are a myriad of molecular descriptors for QSAR described in the literature, many descriptors contain similar information as others or are information poor. Recent work has suggested that it may be possible to discover a relatively small pool of 'universal' descriptors from which subsets can be drawn to build a diverse variety of models. We describe a new type of descriptor of this type, the charge fingerprint. This descriptor family can build good QSAR models of a diverse range of physicochemical and biological properties and can be calculated quickly and easily. It appears to be useful for modeling large data sets and has potential for screening large virtual libraries.
Burden
Frank R
FR
CSIRO Molecular & Health Technologies, Private Bag 10, Clayton South MDC, Clayton, Victoria 3169, Australia.
Polley
Mitchell J
MJ
Winkler
David A
DA
D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis