Peter Ertl

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


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Publications

120+ 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.

Molecular

My web cheminformatics playground.

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 2000 times cited

Interactive PSA calculator

Cats

Our cats

Birds

My birding page

evae

evae fine arts

Updated: February 2021