Peter Ertl

Dr. Peter Ertl
Novartis Leading Scientist, Cheminformatics
Novartis Biomedical Research
CH-4056 Basel



130+ 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.

My web cheminformatics playground including several free web tools for cheminformaticians and medicinal chemists I have developed.

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 at GitHub.

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 3000 times cited

Interactive TPSA calculator


Our cats


My birding page


evae fine arts

Updated: January 2024