| 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 | 2338 | 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 (6), 453-463, 2005 | 1469 | 2005 |
| 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 | 584 | 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 | 363 | 2009 |
| 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 | 323 | 2007 |
| 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 (6), 533-554, 2011 | 314 | 2011 |
| 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 | 282 | 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 | 212 | 2008 |
| 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 | 210 | 2006 |
| JSME: a free molecule editor in JavaScript B Bienfait, P Ertl Journal of cheminformatics 5 (1), 24, 2013 | 163 | 2013 |
| Computational approaches to determine drug solubility. B Faller, P Ertl Advanced drug delivery reviews 59 (7), 533-545, 2007 | 163 | 2007 |
| Bioisosteric replacement and scaffold hopping in lead generation and optimization SR Langdon, P Ertl, N Brown Molecular informatics 29 (5), 366-385, 2010 | 140 | 2010 |
| Bioactivity-guided mapping and navigation of chemical space S Renner, WAL Van Otterlo, MD Seoane, S Möcklinghoff, B Hofmann, ... Nature chemical biology 5 (8), 585-592, 2009 | 128 | 2009 |
| Cheminformatic analysis of natural products and their chemical space S Wetzel, A Schuffenhauer, S Roggo, P Ertl, H Waldmann CHIMIA International Journal for Chemistry 61 (6), 355-360, 2007 | 101 | 2007 |
| Molecular structure input on the web P Ertl Journal of cheminformatics 2 (1), 1, 2010 | 94 | 2010 |
| Estimation of pKa for druglike compounds using semiempirical and information-based descriptors S Jelfs, P Ertl, P Selzer Journal of chemical information and modeling 47 (2), 450-459, 2007 | 88 | 2007 |
| Relationships between molecular complexity, biological activity, and structural diversity A Schuffenhauer, N Brown, P Selzer, P Ertl, E Jacoby Journal of chemical information and modeling 46 (2), 525-535, 2006 | 85 | 2006 |
| 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 | 80 | 2011 |
| Concepts of sterically hindered resonance and buttressing effect: gas-phase acidities of methyl-substituted benzoic acids and basicities of their methyl esters M Decouzon, P Ertl, O Exner, JF Gal, PC Maria Journal of the American Chemical Society 115 (25), 12071-12078, 1993 | 77 | 1993 |
| Mining for bioactive scaffolds with scaffold networks: improved compound set enrichment from primary screening data T Varin, A Schuffenhauer, P Ertl, S Renner Journal of chemical information and modeling 51 (7), 1528-1538, 2011 | 69 | 2011 |
Paul SelzerSenior Investigator, Novartis Institutes for BioMedical ResearchBestätigte E-Mail-Adresse bei novartis.com
