| Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions P Ertl, A Schuffenhauer Journal of cheminformatics 1, 1-11, 2009 | 1598 | 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 | 708 | 2005 |
| 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 | 420 | 2007 |
| 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 | 389 | 2008 |
| Comparison of fingerprint-based methods for virtual screening using multiple bioactive reference structures J Hert, P Willett, DJ Wilton, P Acklin, K Azzaoui, E Jacoby, ... Journal of chemical information and computer sciences 44 (3), 1177-1185, 2004 | 387 | 2004 |
| Similarity metrics for ligands reflecting the similarity of the target proteins A Schuffenhauer, P Floersheim, P Acklin, E Jacoby Journal of chemical information and computer sciences 43 (2), 391-405, 2003 | 326 | 2003 |
| Comparison of topological descriptors for similarity-based virtual screening using multiple bioactive reference structures J Hert, P Willett, DJ Wilton, P Acklin, K Azzaoui, E Jacoby, ... Organic & biomolecular chemistry 2 (22), 3256-3266, 2004 | 324 | 2004 |
| 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 | 294 | 2006 |
| New methods for ligand-based virtual screening: use of data fusion and machine learning to enhance the effectiveness of similarity searching J Hert, P Willett, DJ Wilton, P Acklin, K Azzaoui, E Jacoby, ... Journal of chemical information and modeling 46 (2), 462-470, 2006 | 284 | 2006 |
| Library design for fragment based screening A Schuffenhauer, S Ruedisser, A Marzinzik, W Jahnke, P Selzer, ... Current topics in medicinal chemistry 5 (8), 751-762, 2005 | 277 | 2005 |
| 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 | 162 | 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 | 151 | 2007 |
| Dark chemical matter as a promising starting point for drug lead discovery AM Wassermann, E Lounkine, D Hoepfner, G Le Goff, FJ King, C Studer, ... Nature chemical biology 11 (12), 958-966, 2015 | 144 | 2015 |
| An ontology for pharmaceutical ligands and its application for in silico screening and library design A Schuffenhauer, J Zimmermann, R Stoop, JJ van der Vyver, S Lecchini, ... Journal of chemical information and computer sciences 42 (4), 947-955, 2002 | 140 | 2002 |
| Hetero-Diels–Alder reactions of 1-oxa-1, 3-butadienes LF Tietze, G Kettschau, JA Gewert, A Schuffenhauer Curr. Org. Chem 2, 19-62, 1998 | 133 | 1998 |
| 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 | 105 | 2006 |
| Similarity searching in files of three-dimensional chemical structures: analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors A Schuffenhauer, VJ Gillet, P Willett Journal of Chemical Information and Computer Sciences 40 (2), 295-307, 2000 | 104 | 2000 |
| Enhancing the effectiveness of similarity-based virtual screening using nearest-neighbor information J Hert, P Willett, DJ Wilton, P Acklin, K Azzaoui, E Jacoby, ... Journal of medicinal chemistry 48 (22), 7049-7054, 2005 | 100 | 2005 |
| Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection E Jacoby, A Schuffenhauer, M Popov, K Azzaoui, B Havill, U Schopfer, ... Current topics in medicinal chemistry 5 (4), 397-411, 2005 | 99 | 2005 |
| Cheminformatics analysis of natural products: lessons from nature inspiring the design of new drugs P Ertl, A Schuffenhauer Natural Compounds as Drugs: Volume II, 217-235, 2008 | 91 | 2008 |
