Peter Ertl

   
Dr. Peter Ertl
Novartis Leading Scientist, Cheminformatics
Novartis Institutes for Biomedical Research
CH-4056 Basel
Switzerland
peter.ertl[at]novartis.com


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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 1000 times cited

Interactive PSA calculator

Birds

My birding page

evae

evae fine arts

Updated: June 2014