| 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 | 3214 | 2000 |
| The coding of the three-dimensional structure of molecules by molecular transforms and its application to structure-spectra correlations and studies of biological activity JH Schuur, P Selzer, J Gasteiger Journal of Chemical Information and Computer Sciences 36 (2), 334-344, 1996 | 431 | 1996 |
| 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 | 270 | 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 | 261 | 2005 |
| Chemical information in 3D space J Gasteiger, J Sadowski, J Schuur, P Selzer, L Steinhauer, V Steinhauer Journal of Chemical Information and Computer Sciences 36 (5), 1030-1037, 1996 | 245 | 1996 |
| 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 | 102 | 2006 |
| 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 | 96 | 2007 |
| How phenotypic screening influenced drug discovery: lessons from five years of practice D Haasen, U Schopfer, C Antczak, C Guy, F Fuchs, P Selzer Assay and drug development technologies 15 (6), 239-246, 2017 | 87 | 2017 |
| Complex molecules: do they add value? P Selzer, HJ Roth, P Ertl, A Schuffenhauer Current opinion in chemical biology 9 (3), 310-316, 2005 | 80 | 2005 |
| Linking phenotypes and modes of action through high-content screen fingerprints F Reisen, A Sauty De Chalon, M Pfeifer, X Zhang, D Gabriel, P Selzer Assay and drug development technologies 13 (7), 415-427, 2015 | 76 | 2015 |
| The RESOLUTE consortium: unlocking SLC transporters for drug discovery G Superti-Furga, D Lackner, T Wiedmer, A Ingles-Prieto, B Barbosa, ... Nature Reviews Drug Discovery, 2020 | 71 | 2020 |
| Biodiversity of small molecules–a new perspective in screening set selection PM Petrone, AM Wassermann, E Lounkine, P Kutchukian, B Simms, ... Drug discovery today 18 (13-14), 674-680, 2013 | 63 | 2013 |
| Finding the 3D structure of a molecule in its IR spectrum J Gasteiger, J Schuur, P Selzer, L Steinhauer, V Steinhauer Fresenius' journal of analytical chemistry 359 (1), 50-55, 1997 | 61 | 1997 |
| Clustering and rule-based classifications of chemical structures evaluated in the biological activity space A Schuffenhauer, N Brown, P Ertl, JL Jenkins, P Selzer, J Hamon Journal of chemical information and modeling 47 (2), 325-336, 2007 | 55 | 2007 |
| Web-based cheminformatics tools deployed via corporate Intranets P Ertl, P Selzer, J Mühlbacher Drug Discovery Today: BIOSILICO 2 (5), 201-207, 2004 | 49 | 2004 |
| Benchmarking of multivariate similarity measures for high-content screening fingerprints in phenotypic drug discovery F Reisen, X Zhang, D Gabriel, P Selzer Journal of biomolecular screening 18 (10), 1284-1297, 2013 | 43 | 2013 |
| Applications of self-organizing neural networks in virtual screening and diversity selection P Selzer, P Ertl Journal of chemical information and modeling 46 (6), 2319-2323, 2006 | 42 | 2006 |
| Rapid access to infrared reference spectra of arbitrary organic compounds: scope and limitations of an approach to the simulation of infrared spectra by neural networks P Selzer, J Gasteiger, H Thomas, R Salzer Chemistry–A European Journal 6 (5), 920-927, 2000 | 39 | 2000 |
| Comparison of multivariate data analysis strategies for high-content screening A Kuemmel, P Selzer, M Beibel, H Gubler, CN Parker, D Gabriel Journal of biomolecular screening 16 (3), 338-347, 2011 | 38 | 2011 |
| Web-based cheminformatics and molecular property prediction tools supporting drug design and development at Novartis P Ertl, J Muehlbacher, B Rohde, P Selzer SAR and QSAR in Environmental Research 14 (5-6), 321-328, 2003 | 37 | 2003 |
Peter ErtlLeading Scientist at NovartisDirección de correo verificada de peter-ertl.com
