| Artificial intelligence in multi-objective drug design S Luukkonen, HW van den Maagdenberg, MT Emmerich, ... Current Opinion in Structural Biology 79, 102537, 2023 | 60 | 2023 |
| Ability of the Poisson–Boltzmann equation to capture molecular dynamics predicted ion distribution around polyelectrolytes P Batys, S Luukkonen, M Sammalkorpi Physical Chemistry Chemical Physics 19 (36), 24583-24593, 2017 | 50 | 2017 |
| Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation S Luukkonen, M Levesque, L Belloni, D Borgis The Journal of Chemical Physics 152 (6), 2020 | 30 | 2020 |
| Simple parameter-free bridge functionals for molecular density functional theory. Application to hydrophobic solvation D Borgis, S Luukkonen, L Belloni, G Jeanmairet The Journal of Physical Chemistry B 124 (31), 6885-6893, 2020 | 24 | 2020 |
| Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional D Borgis, S Luukkonen, L Belloni, G Jeanmairet The Journal of Chemical Physics 155 (2), 2021 | 20 | 2021 |
| Large-scale modelling of sparse kinase activity data S Luukkonen, E Meijer, G Tricarico, J Hofmans, P Stouten, G van Westen, ... | 16* | 2023 |
| DrugEx: deep learning models and tools for exploration of drug-like chemical space M Sicho, S Luukkonen, HW van den Maagdenberg, L Schoenmaker, ... Journal of chemical information and modeling 63 (12), 3629-3636, 2023 | 15 | 2023 |
| Predicting hydration free energies of the FreeSolv database of drug-like molecules with molecular density functional theory S Luukkonen, L Belloni, D Borgis, M Levesque Journal of Chemical Information and Modeling 60 (7), 3558-3565, 2020 | 14 | 2020 |
| Pressure correction for solvation theories A Robert, S Luukkonen, M Levesque The Journal of Chemical Physics 152 (19), 2020 | 6 | 2020 |
| Bio-xLSTM: Generative modeling, representation and in-context learning of biological and chemical sequences N Schmidinger, L Schneckenreiter, P Seidl, J Schimunek, PJ Hoedt, ... arXiv preprint arXiv:2411.04165, 2024 | 4 | 2024 |
| Diverse Hits in De Novo Molecule Design: Diversity-Based Comparison of Goal-Directed Generators P Renz, S Luukkonen, G Klambauer Journal of Chemical Information and Modeling 64 (15), 5756-5761, 2024 | 4 | 2024 |
| Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design AK Hassen, M Sicho, YJ van Aalst, MCW Huizenga, DNR Reynolds, ... | 2 | 2024 |
| QSPRpred: a flexible open-source quantitative structure-property relationship modelling tool HW van den Maagdenberg, M Šícho, DA Araripe, S Luukkonen, ... Journal of Cheminformatics 16 (1), 128, 2024 | 1 | 2024 |
| Hydration of drug-like molecules with molecular density functional theory and the hybrid-4th-dimension Monte Carlo approach S Luukkonen Université Paris-Saclay, 2020 | 1 | 2020 |
Prof. Gerard JP van WestenPI Computational Drug Discovery (Professor AI & Med Chem, Leiden University)Verified email at gjpvanwesten.nl
