Dr. Peter Ertl
Novartis Leading Scientist, Cheminformatics
Novartis Institutes for Biomedical Research
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.
Some of my conference presentation and posters.
My web cheminformatics playground.
Membership in Journal Editorial Boards and Conference Advisory Boards
Journal of Cheminformatics
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 ...
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
My birding page
evae fine arts
Updated: August 2020