Peter Ertl
Peter Ertl
Leading Scientist at Ertl Molecular
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Fast calculation of molecular polar surface area as a sum of fragment-based contributions and its application to the prediction of drug transport properties
P Ertl, B Rohde, P Selzer
Journal of medicinal chemistry 43 (20), 3714-3717, 2000
Virtual computational chemistry laboratory–design and description
IV Tetko, J Gasteiger, R Todeschini, A Mauri, D Livingstone, P Ertl, ...
Journal of computer-aided molecular design 19, 453-463, 2005
Estimation of Synthetic Accessibility Score of Drug-like Molecules based on Molecular Complexity and Fragment Contributions
P Ertl, A Schuffenhauer
Journal of cheminformatics 1, 8, 2009
Charting biologically relevant chemical space: a structural classification of natural products (SCONP)
MA Koch, A Schuffenhauer, M Scheck, S Wetzel, M Casaulta, A Odermatt, ...
Proceedings of the National Academy of Sciences 102 (48), 17272-17277, 2005
Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information
I Sushko, S Novotarskyi, R Körner, AK Pandey, M Rupp, W Teetz, ...
Journal of computer-aided molecular design 25, 533-554, 2011
The scaffold tree− visualization of the scaffold universe by hierarchical scaffold classification
A Schuffenhauer, P Ertl, S Roggo, S Wetzel, MA Koch, H Waldmann
Journal of chemical information and modeling 47 (1), 47-58, 2007
Cheminformatics analysis of organic substituents: identification of the most common substituents, calculation of substituent properties, and automatic identification of drug …
P Ertl
Journal of chemical information and computer sciences 43 (2), 374-380, 2003
Natural product-likeness score and its application for prioritization of compound libraries
P Ertl, S Roggo, A Schuffenhauer
Journal of chemical information and modeling 48 (1), 68-74, 2008
JSME: a free molecule editor in JavaScript
B Bienfait, P Ertl
Journal of cheminformatics 5, 1-6, 2013
Quest for the rings. In silico exploration of ring universe to identify novel bioactive heteroaromatic scaffolds
P Ertl, S Jelfs, J Mühlbacher, A Schuffenhauer, P Selzer
Journal of medicinal chemistry 49 (15), 4568-4573, 2006
Bioisosteric replacement and scaffold hopping in lead generation and optimization
SR Langdon, P Ertl, N Brown
Molecular informatics 29 (5), 366-385, 2010
The most common functional groups in bioactive molecules and how their popularity has evolved over time
P Ertl, E Altmann, JM McKenna
Journal of medicinal chemistry 63 (15), 8408-8418, 2020
The graphical representation of ADME-related molecule properties for medicinal chemists
TJ Ritchie, P Ertl, R Lewis
Drug Discovery Today 16 (1-2), 65-72, 2011
Computational approaches to determine drug solubility
B Faller, P Ertl
Advanced drug delivery reviews 59 (7), 533-545, 2007
A systematic cheminformatics analysis of functional groups occurring in natural products
P Ertl, T Schuhmann
Journal of natural products 82 (5), 1258-1263, 2019
Bioactivity-guided mapping and navigation of chemical space
S Renner, WAL Van Otterlo, M Dominguez Seoane, S Möcklinghoff, ...
Nature chemical biology 5 (8), 585-592, 2009
Cheminformatic analysis of natural products and their chemical space
S Wetzel, A Schuffenhauer, S Roggo, P Ertl, H Waldmann
Chimia 61 (6), 355-355, 2007
Artificial intelligence in chemistry and drug design
N Brown, P Ertl, R Lewis, T Luksch, D Reker, N Schneider
Journal of Computer-Aided Molecular Design 34, 709-715, 2020
Molecular structure input on the web
P Ertl
Journal of cheminformatics 2, 1-9, 2010
An algorithm to identify functional groups in organic molecules
P Ertl
Journal of cheminformatics 9, 1-7, 2017
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