Peter Ertl

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 M. Selzer · Journal of Medicinal Chemistry · 2000 · 3K citations

Engineering, Computational Chemistry, Polar Fragments +19

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

Peter Ertl, Ansgar Schuffenhauer · Journal of Cheminformatics · 2009 · 1.8K citations · Full text

Virtual Computational Chemistry Laboratory – Design and Description

Igor V. Tetko, Johann Gasteiger, Roberto Todeschini et al. · Journal of Computer-Aided Molecular Design · 2005 · 1.5K citations

Virtual Screening, Engineering, Virtual Engineering +4

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

Iurii Sushko, Sergii Novotarskyi, Robert Körner et al. · Journal of Computer-Aided Molecular Design · 2011 · 654 citations · Full text

Engineering, Chemical Analysis, Qsar Modeling +26

Charting biologically relevant chemical space: A structural classification of natural products (SCONP)

Мarcus A. Koch, Ansgar Schuffenhauer, Michael Scheck et al. · Proceedings of the National Academy of Sciences · 2005 · 550 citations · Full text