Dr. Peter Ertl
Novartis Leading Scientist, Cheminformatics
Novartis Institutes for Biomedical Research
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.
Some of my conference presentation and posters.
My web cheminformatics playground including several free web tools for cheminformaticians and medicinal chemists I have developed.
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 2500 times cited
Interactive PSA calculator
My birding page
evae fine arts
Updated: June 2022