Ontology highlight
ABSTRACT:
SUBMITTER: Cheng T
PROVIDER: S-EPMC3047290 | biostudies-other | 2011 Feb
REPOSITORIES: biostudies-other
Cheng Tiejun T Li Qingliang Q Wang Yanli Y Bryant Stephen H SH
Journal of chemical information and modeling 20110107 2
Aqueous solubility is recognized as a critical parameter in both the early- and late-stage drug discovery. Therefore, in silico modeling of solubility has attracted extensive interests in recent years. Most previous studies have been limited in using relatively small data sets with limited diversity, which in turn limits the predictability of derived models. In this work, we present a support vector machines model for the binary classification of solubility by taking advantage of the largest kno ...[more]