Chapter 18
Using PaDEL to Calculate Molecular Properties and Chemoinformatic Models
Markus Muehlbacher
Department of Psychiatry and Psychotherapy, University Hospital of Erlangen-Nuremberg, Friedrich-Alexander-University Erlangen, Germany; Computer Chemistry Center, FriedrichAlexander-University Erlangen, Germany
Johannes Kornhuber
Department of Psychiatry and Psychotherapy, University Hospital of Erlangen-Nuremberg, Friedrich-Alexander-University Erlangen, Germany
18.1 Introduction
The Pharmaceutical Data Exploration Laboratory (PaDEL) is a software suite developed at the University of Singapore to calculate a variety of properties and fingerprints of molecules based on their molecular structure [1]. These properties are also named molecular ...
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