Institution: University of North Carolina at Chapel Hill

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research Publication

With the recent advent of high-throughput technologies for both compound synthesis and biological screening, there is no shortage of publicly or commercially available data sets and datab…
June 2010 Authors: , , ()
Product groups: IT platform toolkit, Discovery toolkit

Development, Validation, and Use of Quantitative Structure−Activity Relationship Models of 5-Hydroxytryptamine (2B) Receptor Ligands to Identify Novel Receptor Binders and Putative Valvulopathic Compounds among Common Drugs Publication

Some antipsychotic drugs are known to cause valvular heart disease by activating serotonin 5-HT2B receptors. We have developed and validated binary classification QSAR models capable of p…
November 2010 Authors: , , , , , , ()
Product group: IT platform toolkit

QSAR Modeling of 5-HT1B, 5-HT1D and 5-HT1F Serotonin Receptor Ligands and Model-Based Parallel Virtual Screening for Novel Anti-Migraine Therapeutics Poster

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Migraine is a recurring, episodic neurological disorder characterized as unilateral, throbbing headache.1 The only class of marketed drugs to treat migraine are triptans sharing serotonin…
January 2010 Authors: , , , (, )
Product group: IT platform toolkit

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species Publication

Drug-induced liver injury is one of the main causes of drug attrition. The ability to predict the liver effects of drug candidates from their chemical structures is critical to help guide…
December 2009 Authors: , , , , , ()
Product groups: IT platform toolkit, Discovery toolkit