| A compact review of molecular property prediction with graph neural networks O Wieder, S Kohlbacher, M Kuenemann, A Garon, P Ducrot, T Seidel, ... Drug Discovery Today: Technologies 37, 1-12, 2020 | 332 | 2020 |
| New machine learning and physics-based scoring functions for drug discovery IA Guedes, AMS Barreto, D Marinho, E Krempser, MA Kuenemann, ... Scientific reports 11 (1), 3198, 2021 | 145 | 2021 |
| Drug‐Like Protein Protein Interaction Modulators: Challenges and Opportunities for Drug Discovery and Chemical Biology BO Villoutreix, MA Kuenemann, JL Poyet, H Bruzzoni‐Giovanelli, ... Molecular informatics 33 (6‐7), 414-437, 2014 | 122 | 2014 |
| iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein–protein interactions CM Labbé, G Laconde, MA Kuenemann, BO Villoutreix, O Sperandio Drug discovery today 18 (19-20), 958-968, 2013 | 117 | 2013 |
| In silico design of low molecular weight protein–protein interaction inhibitors: Overall concept and recent advances MA Kuenemann, O Sperandio, CM Labbé, D Lagorce, MA Miteva, ... Progress in biophysics and molecular biology 119 (1), 20-32, 2015 | 64 | 2015 |
| iPPI-DB: an online database of modulators of protein–protein interactions CM Labbé, MA Kuenemann, B Zarzycka, G Vriend, GAF Nicolaes, ... Nucleic acids research 44 (D1), D542-D547, 2016 | 60 | 2016 |
| Artificial intelligence-enhanced drug design and development: Toward a computational precision medicine P Moingeon, M Kuenemann, M Guedj Drug discovery today 27 (1), 215-222, 2022 | 53 | 2022 |
| Stabilization of protein–protein interaction complexes through small molecules B Zarzycka, MA Kuenemann, MA Miteva, GAF Nicolaes, G Vriend, ... Drug Discovery Today 21 (1), 48-57, 2016 | 52 | 2016 |
| Which three-dimensional characteristics make efficient inhibitors of protein–protein interactions? MA Kuenemann, LML Bourbon, CM Labbé, BO Villoutreix, O Sperandio Journal of chemical information and modeling 54 (11), 3067-3079, 2014 | 46 | 2014 |
| Weaver's historic accessible collection of synthetic dyes: a cheminformatics analysis MA Kuenemann, M Szymczyk, Y Chen, N Sultana, D Hinks, HS Freeman, ... Chemical Science 8 (6), 4334-4339, 2017 | 39 | 2017 |
| Imbalance in chemical space: How to facilitate the identification of protein-protein interaction inhibitors MA Kuenemann, CM Labbé, AH Cerdan, O Sperandio Scientific reports 6 (1), 23815, 2016 | 34 | 2016 |
| Improved lipophilicity and aqueous solubility prediction with composite graph neural networks O Wieder, M Kuenemann, M Wieder, T Seidel, C Meyer, SD Bryant, ... Molecules 26 (20), 6185, 2021 | 20 | 2021 |
| Toward the rational design of sustainable hair dyes using cheminformatics approaches: Step 1. Database development and analysis TN Williams, MA Kuenemann, GA Van Den Driessche, AJ Williams, ... ACS sustainable chemistry & engineering 6 (2), 2344-2352, 2018 | 17 | 2018 |
| In silico Predicted Glucose‐1‐phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence MA Kuenemann, PA Spears, PE Orndorff, D Fourches Molecular Informatics 37 (6-7), 1800004, 2018 | 16 | 2018 |
| Cheminformatics Modeling of Amine Solutions for Assessing their CO2 Absorption Properties MA Kuenemann, D Fourches Molecular Informatics 36 (7), 1600143, 2017 | 16 | 2017 |
| Identifying individual risk rare variants using protein structure guided local tests (POINT) R Marceau West, W Lu, DM Rotroff, MA Kuenemann, SM Chang, MC Wu, ... PLoS computational biology 15 (2), e1006722, 2019 | 11 | 2019 |
| Cheminformatics approach to exploring and modeling trait-associated metabolite profiles JR Ash, MA Kuenemann, D Rotroff, A Motsinger-Reif, D Fourches Journal of Cheminformatics 11, 1-15, 2019 | 10 | 2019 |
| Cheminformatics analysis of dynamic WNK‐inhibitor interactions MA Kuenemann, D Fourches Molecular Informatics 37 (6-7), 1700138, 2018 | 9 | 2018 |
| Confirmation of high-throughput screening data and novel mechanistic insights into VDR-xenobiotic interactions by orthogonal assays D Mahapatra, JA Franzosa, K Roell, MA Kuenemann, KA Houck, DM Reif, ... Scientific Reports 8 (1), 8883, 2018 | 9 | 2018 |
| Privileged substructures to modulate protein–protein interactions N Bosc, MA Kuenemann, J Bécot, M Vavrusa, AH Cerdan, O Sperandio Journal of chemical information and modeling 57 (10), 2448-2462, 2017 | 8 | 2017 |
