| Predicting new molecular targets for known drugs MJ Keiser, V Setola, JJ Irwin, C Laggner, AI Abbas, SJ Hufeisen, ... Nature 462 (7270), 175-181, 2009 | 1836 | 2009 |
| 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 | 378 | 2004 |
| 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 | 313 | 2004 |
| 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 |
| Quantifying biogenic bias in screening libraries J Hert, JJ Irwin, C Laggner, MJ Keiser, BK Shoichet Nature chemical biology 5 (7), 479-483, 2009 | 281 | 2009 |
| Identifying mechanism-of-action targets for drugs and probes E Gregori-Puigjané, V Setola, J Hert, BA Crews, JJ Irwin, E Lounkine, ... Proceedings of the national academy of sciences 109 (28), 11178-11183, 2012 | 205 | 2012 |
| Quantifying the relationships among drug classes J Hert, MJ Keiser, JJ Irwin, TI Oprea, BK Shoichet Journal of chemical information and modeling 48 (4), 755-765, 2008 | 190 | 2008 |
| Prospective evaluation of free energy calculations for the prioritization of cathepsin L inhibitors B Kuhn, M Tichy, L Wang, S Robinson, RE Martin, A Kuglstatter, J Benz, ... Journal of medicinal chemistry 60 (6), 2485-2497, 2017 | 130 | 2017 |
| A real-world perspective on molecular design: Miniperspective B Kuhn, W Guba, J Hert, D Banner, C Bissantz, S Ceccarelli, W Haap, ... Journal of medicinal chemistry 59 (9), 4087-4102, 2016 | 124 | 2016 |
| 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 | 99 | 2005 |
| mmpdb: An open-source matched molecular pair platform for large multiproperty data sets A Dalke, J Hert, C Kramer Journal of chemical information and modeling 58 (5), 902-910, 2018 | 91 | 2018 |
| Can we discover pharmacological promiscuity early in the drug discovery process? JU Peters, J Hert, C Bissantz, A Hillebrecht, G Gerebtzoff, S Bendels, ... Drug Discovery Today 17 (7-8), 325-335, 2012 | 89 | 2012 |
| Learning medicinal chemistry absorption, distribution, metabolism, excretion, and toxicity (ADMET) rules from cross-company matched molecular pairs analysis (MMPA) miniperspective C Kramer, A Ting, H Zheng, J Hert, T Schindler, M Stahl, G Robb, ... Journal of Medicinal Chemistry 61 (8), 3277-3292, 2017 | 76 | 2017 |
| Torsion library reloaded: a new version of expert-derived SMARTS rules for assessing conformations of small molecules W Guba, A Meyder, M Rarey, J Hert Journal of Chemical Information and Modeling 56 (1), 1-5, 2016 | 46 | 2016 |
| CONFECT: conformations from an expert collection of torsion patterns C Schärfer, T Schulz‐Gasch, J Hert, L Heinzerling, B Schulz, T Inhester, ... ChemMedChem 8 (10), 1690-1700, 2013 | 46 | 2013 |
| Turbo similarity searching: Effect of fingerprint and dataset on virtual‐screening performance EJ Gardiner, VJ Gillet, M Haranczyk, J Hert, JD Holliday, N Malim, Y Patel, ... Statistical Analysis and Data Mining: The ASA Data Science Journal 2 (2 …, 2009 | 45 | 2009 |
| Interactive and versatile navigation of structural databases O Korb, B Kuhn, J Hert, N Taylor, J Cole, C Groom, M Stahl Journal of Medicinal Chemistry 59 (9), 4257-4266, 2016 | 35 | 2016 |
| Off-target networks derived from ligand set similarity MJ Keiser, J Hert Chemogenomics, 195-205, 2009 | 25 | 2009 |
| The playbooks of medicinal chemistry design moves M Awale, J Hert, L Guasch, S Riniker, C Kramer Journal of Chemical Information and Modeling 61 (2), 729-742, 2021 | 15 | 2021 |
| Enhancing the effectiveness of fingerprint-based virtual screening: use of turbo similarity searching and of fragment frequencies of occurrence SM Arif, J Hert, JD Holliday, N Malim, P Willett IAPR International Conference on Pattern Recognition in Bioinformatics, 404-414, 2009 | 10 | 2009 |
