Peter Ertl
Dr. Peter Ertl
Basel
Switzerland
peter.ertl[at]gmail.com
Publications
140+ 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-based cheminformatics tools for medicinal chemistry and drug disovery 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 - Topological 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 3900 times cited
SAscore - Synthetic Accessibility Score
SAscore is a computational metric used in drug discovery and chemistry to estimate how easy or difficult a small molecule is to synthesize.
Estimation of Synthetic Accessibility Score of Drug-like Molecules based on Molecular Complexity and Fragment Contributions
Peter Ertl and Ansgar Schuffenhauer
Journal of Cheminformatics 1:8 (2009)
more than 2600 times cited
Cats
Our cats
Birds
My birding page
evae
evae fine arts
Updated: September 2026
