| RDKit: Open-source cheminformatics G Landrum | 2992* | 2006 |
| Better informed distance geometry: using what we know to improve conformation generation S Riniker, GA Landrum Journal of chemical information and modeling 55 (12), 2562-2574, 2015 | 506 | 2015 |
| Big data from pharmaceutical patents: a computational analysis of medicinal chemists’ bread and butter N Schneider, DM Lowe, RA Sayle, MA Tarselli, GA Landrum Journal of medicinal chemistry 59 (9), 4385-4402, 2016 | 375 | 2016 |
| Open-source platform to benchmark fingerprints for ligand-based virtual screening S Riniker, GA Landrum Journal of cheminformatics 5 (1), 26, 2013 | 335 | 2013 |
| YAeHMOP: Yet Another extended Hückel Molecular Orbital Package GA Landrum, WV Glassey Cornell University, Ithaca, NY, 1995 | 290* | 1995 |
| The orbital origins of magnetism: from atoms to molecules to ferromagnetic alloys GA Landrum, R Dronskowski Angewandte Chemie International Edition 39 (9), 1560-1585, 2000 | 268 | 2000 |
| An open source chemical structure curation pipeline using RDKit AP Bento, A Hersey, E Félix, G Landrum, A Gaulton, F Atkinson, LJ Bellis, ... Journal of Cheminformatics 12, 1-16, 2020 | 220 | 2020 |
| The TiNiSi family of compounds: structure and bonding GA Landrum, R Hoffmann, J Evers, H Boysen Inorganic Chemistry 37 (22), 5754-5763, 1998 | 197 | 1998 |
| Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity N Schneider, DM Lowe, RA Sayle, GA Landrum Journal of chemical information and modeling 55 (1), 39-53, 2015 | 195 | 2015 |
| Bonding in the trihalides (X3–), mixed trihalides (X2Y–) and hydrogen bihalides (X2H–). The connection between hypervalent, electron-rich three-center, donor–acceptor and … GA Landrum, N Goldberg, R Hoffmann J. Chem. Soc., Dalton Trans., 3605-3613, 1997 | 192 | 1997 |
| KNIME for reproducible cross-domain analysis of life science data A Fillbrunn, C Dietz, J Pfeuffer, R Rahn, GA Landrum, MR Berthold Journal of biotechnology 261, 149-156, 2017 | 180 | 2017 |
| Bringing the MMFF force field to the RDKit: implementation and validation P Tosco, N Stiefl, G Landrum Journal of cheminformatics 6, 1-4, 2014 | 180 | 2014 |
| The Four-Connected Net in the CeCu2 Structure and Its Ternary Derivatives. Its Electronic and Structural Properties G Nuspl, K Polborn, J Evers, GA Landrum, R Hoffmann Inorganic chemistry 35 (24), 6922-6932, 1996 | 173 | 1996 |
| Similarity maps-a visualization strategy for molecular fingerprints and machine-learning methods S Riniker, GA Landrum Journal of cheminformatics 5, 1-7, 2013 | 170 | 2013 |
| What’s what: The (nearly) definitive guide to reaction role assignment N Schneider, N Stiefl, GA Landrum Journal of chemical information and modeling 56 (12), 2336-2346, 2016 | 152 | 2016 |
| Design and NMR-based screening of LEF, a library of chemical fragments with different local environment of fluorine A Vulpetti, U Hommel, G Landrum, R Lewis, C Dalvit Journal of the American Chemical Society 131 (36), 12949-12959, 2009 | 142 | 2009 |
| Improving conformer generation for small rings and macrocycles based on distance geometry and experimental torsional-angle preferences S Wang, J Witek, GA Landrum, S Riniker Journal of chemical information and modeling 60 (4), 2044-2058, 2020 | 116 | 2020 |
| Secondary bonding between chalcogens or pnicogens and halogens GA Landrum, R Hoffmann Angewandte Chemie International Edition 37 (13‐14), 1887-1890, 1998 | 109 | 1998 |
| GHOST: adjusting the decision threshold to handle imbalanced data in machine learning C Esposito, GA Landrum, N Schneider, N Stiefl, S Riniker Journal of Chemical Information and Modeling 61 (6), 2623-2640, 2021 | 99 | 2021 |
| Using information from historical high-throughput screens to predict active compounds S Riniker, Y Wang, JL Jenkins, GA Landrum Journal of chemical information and modeling 54 (7), 1880-1891, 2014 | 90 | 2014 |
