QSAR Modeling of Imbalanced High-Throughput Screening Data in PubChem

Many of the structures in PubChem are annotated with activities determined in high-throughput screening (HTS) assays. Because of the nature of these assays, the activity data are typically strongly imbalanced, with a small number of active compounds contrasting with a very large number of inactive c...

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Veröffentlicht in:	Journal of chemical information and modeling 2014-03, Vol.54 (3), p.705-712
Hauptverfasser:	Zakharov, Alexey V, Peach, Megan L, Sitzmann, Markus, Nicklaus, Marc C
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Assaying Atoms & subatomic particles Bioassays Biochemistry Biological Chemical compounds Construction Databases, Chemical Drug Evaluation, Preclinical - methods HEK293 Cells High-Throughput Screening Assays - methods Humans Mathematical models Models, Biological Quantitative Structure-Activity Relationship Screening Small Molecule Libraries - chemistry Small Molecule Libraries - pharmacology Software Strategy Web services
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