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Novartis Pharma AG

Dr. Peter Ertl and Dr. Paul Selzer  developed a JME structure editor written in Java which allows generation and modification of molecular structures directly within a web page and generation of molecular SMILES code. This program was donated to the VCC Project, where it is used for structure input to VCC property calculation engine. We also developed a novel methodology for the calculation of molecular polar surface area what is a descriptor which correlates very well with various drug transport properties (such as intestinal absorption, bioavailability, or blood-brain barrier penetration). This method has been implemented in the DRAGON software system and is available from the VCC web site.


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