| 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 | 3340 | 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 | 1799 | 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 | 1401 | 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 | 688 | 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 | 637 | 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 | 413 | 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 | 382 | 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 | 366 | 2008 |
| JSME: a free molecule editor in JavaScript B Bienfait, P Ertl Journal of cheminformatics 5, 1-6, 2013 | 290 | 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 | 285 | 2006 |
| Bioisosteric replacement and scaffold hopping in lead generation and optimization SR Langdon, P Ertl, N Brown Molecular informatics 29 (5), 366-385, 2010 | 246 | 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 | 225 | 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 | 207 | 2011 |
| A systematic cheminformatics analysis of functional groups occurring in natural products P Ertl, T Schuhmann Journal of natural products 82 (5), 1258-1263, 2019 | 200 | 2019 |
| Computational approaches to determine drug solubility B Faller, P Ertl Advanced drug delivery reviews 59 (7), 533-545, 2007 | 198 | 2007 |
| 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 | 160 | 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 | 145 | 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 | 132 | 2020 |
| An algorithm to identify functional groups in organic molecules P Ertl Journal of cheminformatics 9, 1-7, 2017 | 118 | 2017 |
| Molecular structure input on the web P Ertl Journal of cheminformatics 2, 1-9, 2010 | 115 | 2010 |
Ansgar SchuffenhauerNovartis Institutes for BioMedical ResearchVerified email at novartis.com
