Author: Alexander Tropsha

Tuning hERG Out: Antitarget QSAR Models for Drug Development

Feb 11, 2014 - Publication
Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death. As hERG sa…

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

Jan 1, 2010 - Poster
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…

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

Jun 24, 2010 - 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…

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

Dec 16, 2009 - 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…