| Polypharmacology by design: a medicinal chemist’s perspective on multitargeting compounds E Proschak, H Stark, D Merk Journal of medicinal chemistry 62 (2), 420-444, 2018 | 379 | 2018 |
| De Novo Design of Bioactive Small Molecules by Artificial Intelligence D Merk, L Friedrich, F Grisoni, G Schneider Molecular informatics 37 (1-2), 1700153, 2018 | 330 | 2018 |
| Generative molecular design in low data regimes M Moret, L Friedrich, F Grisoni, D Merk, G Schneider Nature Machine Intelligence 2 (3), 171-180, 2020 | 142 | 2020 |
| Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators D Merk, F Grisoni, L Friedrich, G Schneider Communications Chemistry 1 (1), 68, 2018 | 96 | 2018 |
| Combining generative artificial intelligence and on-chip synthesis for de novo drug design F Grisoni, BJH Huisman, AL Button, M Moret, K Atz, D Merk, G Schneider Science Advances 7 (24), eabg3338, 2021 | 84 | 2021 |
| The medicinal chemistry of caffeine G Faudone, S Arifi, D Merk Journal of medicinal chemistry 64 (11), 7156-7178, 2021 | 83 | 2021 |
| Opportunities and challenges for fatty acid mimetics in drug discovery E Proschak, P Heitel, L Kalinowsky, D Merk Journal of medicinal chemistry 60 (13), 5235-5266, 2017 | 81 | 2017 |
| A dual modulator of farnesoid X receptor and soluble epoxide hydrolase to counter nonalcoholic steatohepatitis J Schmidt, M Rotter, T Weiser, S Wittmann, L Weizel, A Kaiser, J Heering, ... Journal of medicinal chemistry 60 (18), 7703-7724, 2017 | 75 | 2017 |
| Therapeutic modulators of peroxisome proliferator-activated receptors (PPAR): a patent review (2008–present) C Lamers, M Schubert-Zsilavecz, D Merk Expert opinion on therapeutic patents 22 (7), 803-841, 2012 | 74 | 2012 |
| Automated de novo molecular design by hybrid machine intelligence and rule-driven chemical synthesis A Button, D Merk, JA Hiss, G Schneider Nature machine intelligence 1 (7), 307-315, 2019 | 72 | 2019 |
| Nonacidic farnesoid X receptor modulators D Flesch, SY Cheung, J Schmidt, M Gabler, P Heitel, J Kramer, A Kaiser, ... Journal of Medicinal Chemistry 60 (16), 7199-7205, 2017 | 71 | 2017 |
| Molecular tuning of farnesoid X receptor partial agonism D Merk, S Sreeramulu, D Kudlinzki, K Saxena, V Linhard, SL Gande, ... Nature Communications 10 (1), 2915, 2019 | 70 | 2019 |
| Scaffold hopping from natural products to synthetic mimetics by holistic molecular similarity F Grisoni, D Merk, V Consonni, JA Hiss, SG Tagliabue, R Todeschini, ... Communications Chemistry 1 (1), 44, 2018 | 63 | 2018 |
| Small molecules with anti-inflammatory properties in clinical development T Hanke, D Merk, D Steinhilber, G Geisslinger, M Schubert-Zsilavecz Pharmacology & therapeutics 157, 163-187, 2016 | 63 | 2016 |
| Extending the structure–activity relationship of anthranilic acid derivatives as Farnesoid X receptor modulators: Development of a highly potent partial Farnesoid X receptor … D Merk, C Lamers, K Ahmad, R Carrasco Gomez, G Schneider, ... Journal of Medicinal Chemistry 57 (19), 8035-8055, 2014 | 58 | 2014 |
| Medicinal chemistry of farnesoid X receptor ligands: from agonists and antagonists to modulators D Merk, D Steinhilber, M Schubert-Zsilavecz Future medicinal chemistry 4 (8), 1015-1036, 2012 | 56 | 2012 |
| N-Benzylbenzamides: A Novel Merged Scaffold for Orally Available Dual Soluble Epoxide Hydrolase/Peroxisome Proliferator-Activated Receptor γ Modulators R Blöcher, C Lamers, SK Wittmann, D Merk, M Hartmann, L Weizel, ... Journal of medicinal chemistry 59 (1), 61-81, 2016 | 51 | 2016 |
| Beam search for automated design and scoring of novel ROR ligands with machine intelligence M Moret, M Helmstädter, F Grisoni, G Schneider, D Merk Angewandte Chemie International Edition 60 (35), 19477-19482, 2021 | 47 | 2021 |
| NSAIDs Ibuprofen, Indometacin and Diclofenac do not interact with Farnesoid X Receptor J Schmidt, FM Klingler, E Proschak, D Steinhilber, M Schubert-Zsilavecz, ... Scientific Reports 5 (1), 1-12, 2015 | 44 | 2015 |
| DrugBank screening revealed alitretinoin and bexarotene as liver X receptor modulators P Heitel, J Achenbach, D Moser, E Proschak, D Merk Bioorganic & Medicinal Chemistry Letters 27 (5), 1193-1198, 2017 | 43 | 2017 |
