Peter Ertl
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Dr. Peter Ertl
Novartis Leading Scientist, Cheminformatics
Novartis Institutes for Biomedical Research
CH-4002 Basel
Switzerland
peter.ertl[at]novartis.com
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Publications
More than 80 publications in refereed scientific journals and book chapters from various areas of cheminformatics, molecular modelling and computational chemistry.
See the full list with links to reprint download.
Selected Presentation
Some of my conference presentation and posters.
TPSA - Polar Surface Area
Polar surface area (PSA) is a very good descriptors of bioavailabilty. Some time ago we implemented a very efficient method to calculate PSA based on fragment contributions - therefore the abbreviation TPSA which means Topological Polar Surface Area. This method has become industry standard and has been implemented by all major software-houses and many chemistry companies.
Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties.
Peter Ertl, Bernhard Rohde, Paul Selzer
Journal of Medicinal Chemistry 43, 3714-3717 (2000)
more than 300 times cited
Journal of Medicinal Chemistry's Highly Cited
Interactive PSA calculator
JME Molecular Editor
JME is a Java applet for creating and editing molecules, which I have written during my PhD at Comenius University Bratislava. Due to ease of use and small size the applet has become probably the most popular molecular input tool on the internet.
For more information see the JME HomePage.
For non-commercial applications the applet may be obtained directly from me.
Updated: February 2008