Peter Ertl
Publications
100+ publications in refereed scientific journals and book chapters from various areas of cheminformatics, molecular modelling, computational chemistry and drug design.
See the full list with links to reprint download.
Selected Presentation
Some of my conference presentation and posters.
Membership in Journal Editorial Boards and Conference Advisory Boards
Journal of Cheminformatics
Molecular Informatics
Molecules
International Conference on Chemical Structures
Winner of the Cresset's "Design a Molecule" 2011 Competition
Cresset is delighted to announce the winner of our Fall 2011 Design Competition: Congratularions to Peter Ertl of Novartis, for an excellent design! more ...
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.
Interesting sites and useful cheminformatics services which use the JME applet.
For non-commercial applications the applet may be obtained at no cost.
JSME Molecule Editor in JavaScript
JSME is a conversion of the JME applet into JavaScript. JSME is released under the permissive BSD license. Download it from the JSME Homepage.
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 what means Topological Polar Surface Area. This method has become industry standard and has been implemented by all major software-houses and many pharmaceutical 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 900 times cited
Interactive PSA calculator
Birds
My birding page
evae
evae fine arts
Updated: May 2013
