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Sohvi Luukkonen
Sohvi Luukkonen
Institute for Machine Learning, JKU
Overená e-mailová adresa na: ml.jku.at
Názov
Citované v
Citované v
Rok
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
452017
Artificial intelligence in multi-objective drug design
S Luukkonen, HW van den Maagdenberg, MT Emmerich, ...
Current Opinion in Structural Biology 79, 102537, 2023
382023
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
282020
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
202020
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
132021
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
112020
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
92023
Large-scale modelling of sparse kinase activity data
S Luukkonen, E Meijer, G Tricarico, J Hofmans, P Stouten, G van Westen, ...
6*2023
Pressure correction for solvation theories
A Robert, S Luukkonen, M Levesque
The Journal of Chemical Physics 152 (19), 2020
62020
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, ...
12024
Hydration of drug-like molecules with molecular density functional theory and the hybrid-4th-dimension Monte Carlo approach
S Luukkonen
Université Paris-Saclay, 2020
12020
QSPRpred: a Flexible Open-Source Quantitative Structure-Property Relationship Modelling Tool
HW van den Maagdenberg, M Šícho, DA Araripe, S Luukkonen, ...
2024
Diverse Hits in de Novo Molecule Design: A Diversity-based Comparison of Goal-directed Generators
P Renz, S Luukkonen, G Klambauer
ICLR 2024 Workshop on Generative and Experimental Perspectives for …, 0
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Články 1–13