| Definition and testing of the GROMOS force-field versions 54A7 and 54B7 N Schmid, AP Eichenberger, A Choutko, S Riniker, M Winger, AE Mark, ... European biophysics journal 40, 843-856, 2011 | 2284 | 2011 |
| 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 | 509 | 2015 |
| Open-source platform to benchmark fingerprints for ligand-based virtual screening S Riniker, GA Landrum Journal of cheminformatics 5 (1), 26, 2013 | 335 | 2013 |
| On developing coarse-grained models for biomolecular simulation: a review S Riniker, JR Allison, WF van Gunsteren Physical Chemistry Chemical Physics 14 (36), 12423-12430, 2012 | 282 | 2012 |
| The impact of molecular dynamics on drug design: applications for the characterization of ligand–macromolecule complexes J Mortier, C Rakers, M Bermudez, MS Murgueitio, S Riniker, G Wolber Drug discovery today 20 (6), 686-702, 2015 | 216 | 2015 |
| Fixed-charge atomistic force fields for molecular dynamics simulations in the condensed phase: An overview S Riniker Journal of chemical information and modeling 58 (3), 565-578, 2018 | 199 | 2018 |
| 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 |
| A simple, efficient polarizable coarse-grained water model for molecular dynamics simulations S Riniker, WF van Gunsteren The Journal of chemical physics 134 (8), 2011 | 158 | 2011 |
| Machine learning of partial charges derived from high-quality quantum-mechanical calculations P Bleiziffer, K Schaller, S Riniker Journal of chemical information and modeling 58 (3), 579-590, 2018 | 155 | 2018 |
| A GROMOS-compatible force field for small organic molecules in the condensed phase: The 2016H66 parameter set BAC Horta, PT Merz, PFJ Fuchs, J Dolenc, S Riniker, PH Hünenberger Journal of chemical theory and computation 12 (8), 3825-3850, 2016 | 150 | 2016 |
| Validation of molecular simulation: an overview of issues WF van Gunsteren, X Daura, N Hansen, AE Mark, C Oostenbrink, ... Angewandte Chemie International Edition 57 (4), 884-902, 2018 | 121 | 2018 |
| New functionalities in the GROMOS biomolecular simulation software APE Kunz, JR Allison, DP Geerke, BAC Horta, PH Hünenberger, ... Journal of computational chemistry 33 (3), 340-353, 2012 | 118 | 2012 |
| 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 | 117 | 2020 |
| Kinetic models of cyclosporin A in polar and apolar environments reveal multiple congruent conformational states J Witek, BG Keller, M Blatter, A Meissner, T Wagner, S Riniker Journal of chemical information and modeling 56 (8), 1547-1562, 2016 | 115 | 2016 |
| 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 | 100 | 2021 |
| Calculation of relative free energies for ligand-protein binding, solvation, and conformational transitions using the GROMOS software S Riniker, CD Christ, HS Hansen, PH Hünenberger, C Oostenbrink, ... The Journal of Physical Chemistry B 115 (46), 13570-13577, 2011 | 92 | 2011 |
| Machine learning in QM/MM molecular dynamics simulations of condensed-phase systems L Böselt, M Thürlemann, S Riniker Journal of Chemical Theory and Computation 17 (5), 2641-2658, 2021 | 90 | 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 |
| Molecular dynamics fingerprints (MDFP): machine learning from MD data to predict free-energy differences S Riniker Journal of chemical information and modeling 57 (4), 726-741, 2017 | 89 | 2017 |
| Multi‐resolution simulation of biomolecular systems: a review of methodological issues K Meier, A Choutko, J Dolenc, AP Eichenberger, S Riniker, ... Angewandte Chemie International Edition 52 (10), 2820-2834, 2013 | 81 | 2013 |
