University of North Carolina at Chapel Hill « Institution « ChemAxon

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Several non-cardiovascular drugs have been withdrawn from the market due to their inhibition of hERG K+ channels that can potentially lead to severe heart arrhythmia and death.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

Authors: Rodolpho C. Braga, Vinícius Alves, Meryck Silva, Eugene Muratov, Dennis Fourches, Alexander Tropsha, Carolina H. Andrade (Federal University of Goiás, University of North Carolina at Chapel Hill)

Product group: Discovery 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

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…

Authors: Adriano D. Andricopulo, Alexander Tropsha, Tiago L. Moda, Xiang S. Wang (University of North Carolina at Chapel Hill, Universidade de São Paulo)

Product group: IT platform toolkit

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…

Authors: Denis Fourches, Eugene Muratov, Alexander Tropsha (University of North Carolina at Chapel Hill)

Product groups: IT platform toolkit, Discovery toolkit

Design, Synthesis, and Preclinical Evaluation of New 5,6- (or 6,7-) Disubstituted-2-(fluorophenyl)quinolin-4-one Derivatives as Potent Antitumor Agents

Oct 25, 2010 - Publication

Our previous exploration of 2-phenylquinolin-4-ones (2-PQs) has led to an anticancer drug candidate 2-(2-fluorophenyl)-6,7-methylenedioxyquinolin-4-one monosodium phosphate (CHM-1−P-Na)…

Authors: Li Chou-Chen, Meng Tsai-Tung, Mei Hsu-Hua, Sheng Wang-Hung, Tzong Way-Der, Chi Huang-Hung, Hui Lin-Yi, Keduo Qian, Yizhou Dong, Kuo Lee-Hsiung, Li Huang-Jiau, Sheng Kuo-Chu (China Medical University, Academia Sinica, University of North Carolina at Chapel Hill)

Product groups: Desktop and Web Applications, Discovery toolkit

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…

Authors: Denis Fourches, Julie C. Barnes, Nicola C. Day, Paul Bradley, Jane Z. Reed, Alexander Tropsha (University of North Carolina at Chapel Hill)

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

Nov 11, 2010 - 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…

Authors: Rima Hajjo, Christopher M. Grulke, Alexander Golbraikh, Vincent Setola, Xi-Ping Huang, Bryan L. Roth, Alexander Tropsha (University of North Carolina at Chapel Hill)