Author: Alexander Tropsha
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
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
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
Product:
Standardizer
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
Distributed Chemical Computing Using ChemStar: An Open Source Java Remote Method Invocation Architecture Applied to Large Scale Molecular Data from PubChem Publication
We present the application of a Java remote method invocation (RMI) based open source architecture to distributed chemical computing. This architecture was previously employed for distrib…
April 2008
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
Product group:
IT platform toolkit