Construction of a virtual library of endocrine disruptors for in silico target fishing

CINF 15

Christian Laggner, Christian.Laggner@uibk.ac.at1, Lyubomir G. Nashev, liubo_nashev@yahoo.com2, Daniela Schuster1, Thierry Langer, thierry.langer@uibk.ac.at1, and Alex Odermatt, Alex.Odermatt@unibas.ch2. (1) Department of Pharmaceutical Chemistry, Computer Aided Molecular Design Group, University of Innsbruck, Institute of Pharmacy, Innrain 52c, Innsbruck, A-6020, Austria, (2) Institute of Molecular and Systemic Toxicology, Department of Pharmaceutical Sciences, University of Basel, Klingelbergstrasse 50, Basel, 4056, Switzerland
The accumulated exposure to naturally occurring compounds, drugs, consumer products, and industrial chemicals that disturb endocrine functions may cause serious health problems, such as sexual and behavioural disorders, asthmatic and allergic diseases, as well as certain forms of cancer. We present a chemical library of compounds with suspected endocrine disrupting effects that is suitable for different virtual screening approaches, thus facilitating the identification of potential targets of endocrine disruptors. Names and CAS numbers for over 143000 substances related to effects on the endocrine system were taken from the publicly available Endocrine Disruptor Priority Setting Database and were used to retrieve the corresponding chemical structures from the PubChem Project, a rapidly growing collection of chemical information from a variety of sources. The combined entries were filtered for errors before constructing our final screening database. The wide applicability of this library underlines the power and usefulness of publicly available chemical information.
 

Drug Reprofiling
2:00 PM-5:40 PM, Sunday, August 19, 2007 BCEC -- 252 A, Oral

Division of Chemical Information

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007