| Data resources for the computer-guided discovery of bioactive natural products Y Chen, C de Bruyn Kops, J Kirchmair Journal of chemical information and modeling 57 (9), 2099-2111, 2017 | 177 | 2017 |
| Cheminformatics in Natural Product‐based Drug Discovery Y Chen, J Kirchmair Molecular Informatics 39 (12), 2000171, 2020 | 131 | 2020 |
| Characterization of the chemical space of known and readily obtainable natural products Y Chen, M Garcia de Lomana, NO Friedrich, J Kirchmair Journal of chemical information and modeling 58 (8), 1518-1532, 2018 | 123 | 2018 |
| Hit Dexter 2.0: Machine-Learning Models for the Prediction of Frequent Hitters C Stork, Y Chen, M Šícho, J Kirchmair Journal of chemical information and modeling 59, 1030–1043, 2019 | 99 | 2019 |
| Validation strategies for target prediction methods N Mathai, Y Chen, J Kirchmair Briefings in bioinformatics 21 (3), 791-802, 2020 | 82 | 2020 |
| NERDD: a web portal providing access to in silico tools for drug discovery C Stork, G Embruch, M Šícho, C de Bruyn Kops, Y Chen, D Svozil, ... Bioinformatics 36 (4), 1291-1292, 2020 | 73 | 2020 |
| NP-Scout: Machine learning approach for the quantification and visualization of the natural product-likeness of small molecules Y Chen, C Stork, S Hirte, J Kirchmair Biomolecules 9 (2), 43, 2019 | 62 | 2019 |
| Ring systems in natural products: structural diversity, physicochemical properties, and coverage by synthetic compounds Y Chen, C Rosenkranz, S Hirte, J Kirchmair Natural Product Reports 39 (8), 1544-1556, 2022 | 53 | 2022 |
| N-thiadiazole-4-hydroxy-2-quinolone-3-carboxamides bearing heteroaromatic rings as novel antibacterial agents: Design, synthesis, biological evaluation and target identification W Xue, X Li, G Ma, H Zhang, Y Chen, J Kirchmair, J Xia, S Wu European Journal of Medicinal Chemistry 188, 112022, 2020 | 53 | 2020 |
| Natural products against acute respiratory infections: Strategies and lessons learned J Langeder, U Grienke, Y Chen, J Kirchmair, M Schmidtke, JM Rollinger Journal of ethnopharmacology 248, 112298, 2020 | 46 | 2020 |
| Discovery of novel multidrug resistance protein 4 (MRP4) inhibitors as active agents reducing resistance to anticancer drug 6-Mercaptopurine (6-MP) by structure and ligand … Y Chen, X Yuan, Z Xiao, H Jin, L Zhang, Z Liu PloS one 13 (10), 2018 | 32 | 2018 |
| EGCG reverses human neutrophil elastase-induced migration in A549 cells by directly binding to HNE and by regulating α1-AT Y Xiaokaiti, H Wu, Y Chen, H Yang, J Duan, X Li, Y Pan, L Tie, L Zhang, ... Scientific Reports 5 (1), 11494, 2015 | 32 | 2015 |
| HDAC3i‐Finder: a machine learning‐based computational tool to screen for HDAC3 inhibitors S Li, Y Ding, M Chen, Y Chen, J Kirchmair, Z Zhu, S Wu, J Xia Molecular Informatics 40 (3), 2000105, 2021 | 25 | 2021 |
| Scope of 3D shape-based approaches in predicting the macromolecular targets of structurally complex small molecules including natural products and macrocyclic ligands Y Chen, N Mathai, J Kirchmair Journal of Chemical Information and Modeling 60 (6), 2858–2875, 2020 | 25 | 2020 |
| Resources for chemical, biological, and structural data on natural products Y Chen, C de Bruyn Kops, J Kirchmair Progress in the Chemistry of Organic Natural Products 110, 37-71, 2019 | 13 | 2019 |
| Scikit-Mol brings cheminformatics to Scikit-Learn EJ Bjerrum, RA Bachorz, A Bitton, O Choung, Y Chen, C Esposito, SV Ha, ... | 10 | 2023 |
| Azepine-Indole Alkaloids From Psychotria nemorosa Modulate 5-HT2A Receptors and Prevent in vivo Protein Toxicity in Transgenic Caenorhabditis elegans B Kirchweger, LC Klein-Junior, D Pretsch, Y Chen, S Cretton, AL Gasper, ... Frontiers in Neuroscience 16, 826289, 2022 | 9 | 2022 |
| Discovery of N-(Naphtho[1,2-b]Furan-5-Yl) Benzenesulfonamides as Novel Selective Inhibitors of Triple-Negative Breast Cancer (TNBC) Y Chen, Y Tang, B Mao, W Li, H Jin, L Zhang, Z Liu Molecules 23 (3), 678, 2018 | 5 | 2018 |
| Active Learning Approach for Guiding Site-of-Metabolism Measurement and Annotation Y Chen, T Seidel, RA Jacob, S Hirte, A Mazzolari, A Pedretti, G Vistoli, ... Journal of Chemical Information and Modeling 64 (2), 348-358, 2024 | 4 | 2024 |
| Molecular models of different states of the human multidrug resistance protein 4 (MRP4/ABCC4) Y Chen, H Jin, L Zhang, Z Liu Journal of Chinese Pharmaceutical Sciences 25 (6), 428, 2016 | 3 | 2016 |
Johannes KirchmairUniversity of ViennaVerified email at univie.ac.at