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Katzberger, Paul
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1

A general graph neural network based implicit solvation mod..:

Katzberger, Paul ; Riniker, Sereina
Chemical Science.  15 (2024)  28 - p. 10794-10802 , 2024
Link: https://doi.org/10.1039/..
 
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2

Probing the Stability of a β-Hairpin Scaffold after Desolva..:

Benzenberg, Lukas R. ; Katzberger, Paul ; Wu, Ri...
The Journal of Physical Chemistry Letters.  15 (2024)  19 - p. 5041-5046 , 2024
Link: https://doi.org/10.1021/..
 
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3

DASH: Dynamic Attention-Based Substructure Hierarchy for Pa..:

Lehner, Marc T. ; Katzberger, Paul ; Maeder, Niels...
Journal of Chemical Information and Modeling.  63 (2023)  19 - p. 6014-6028 , 2023
Link: https://doi.org/10.1021/..
 
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4

Implicit solvent approach based on generalized Born and tra..:

Katzberger, Paul ; Riniker, Sereina
The Journal of Chemical Physics.  158 (2023)  20 - p. , 2023
Link: https://doi.org/10.1063/..
 
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5

Influence of the Fluorophore Mobility on Distance Measureme..:

Metternich, Jonas B. ; Katzberger, Paul ; Kamenik, Anna S....
The Journal of Physical Chemistry A.  127 (2023)  27 - p. 5620-5628 , 2023
Link: https://doi.org/10.1021/..
 
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6

Perplexity-Based Molecule Ranking and Bias Estimation of Ch..:

Moret, Michael ; Grisoni, Francesca ; Katzberger, Paul.
Journal of Chemical Information and Modeling.  62 (2022)  5 - p. 1199-1206 , 2022
Link: https://doi.org/10.1021/..
 
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7

Computational Predictions of Nonclinical Pharmacokinetics a..:

Stoyanova, Raya ; Katzberger, Paul Maximilian ; Komissarov, Leonid...
Journal of Chemical Information and Modeling.  63 (2023)  2 - p. 442-458 , 2023
Link: https://doi.org/10.1021/..
 
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8

Implicit solvent approach based on generalized Born and tra..:

Katzberger, Paul ; Riniker, Sereina ; id_orcid:0 000-0003-1893-4031
info:eu-repo/semantics/altIdentifier/doi/10.1063/5.0147027.  , 2023
Link: https://hdl.handle.net/2..
 
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9

QM Dataset for MBIS Partial Charges: Training set for DASH ..:

Riniker, Sereina ; id_orcid:0 000-0003-1893-4031 ; Lehner, Marc..
http://hdl.handle.net/20.500.11850/613415.  , 2023
Link: https://hdl.handle.net/2..
 
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10

Data Collection for "Implicit Solvent Approach Based on Gen..:

Riniker, Sereina ; id_orcid:0 000-0003-1893-4031 ; Katzberger, Paul
info:eu-repo/grantAgreement/ETHZ/ETH Grants/ETH-50 21-1.  , 2023
Link: https://hdl.handle.net/2..
 
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11

DASH: Dynamic Attention-Based Substructure Hierarchy for Pa..:

Lehner, Marc T ; Katzberger, Paul ; Maeder, Niels...
http://arxiv.org/abs/2305.15981.  , 2023
Link: http://arxiv.org/abs/230..
 
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12

Influence of the fluorophore mobility on distance measureme..:

Metternich, Jonas B ; Katzberger, Paul ; Albertini, Anna S...
http://hdl.handle.net/20.500.11850/600522.  , 2023
Link: https://hdl.handle.net/2..
 
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13

Implicit Solvent Approach Based on Generalised Born and Tra..:

Katzberger, Paul ; Riniker, Sereina
http://arxiv.org/abs/2302.09321.  , 2023
Link: http://arxiv.org/abs/230..
 
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14

DASH: Dynamic Attention-Based Substructure Hierarchy for Pa..:

Lehner, Marc T ; Katzberger, Paul ; Maeder, Niels...
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC10565818/.  , 2023
Link: http://www.ncbi.nlm.nih...
 
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15

DASH: Dynamic Attention-Based Substructure Hierarchy for Pa..:

Lehner, Marc ; id_orcid:0 000-0003-4963-4824 ; Katzberger, Paul...
info:eu-repo/semantics/altIdentifier/doi/10.1021/acs.jcim.3c00800.  , 2023
Link: https://hdl.handle.net/2..
 
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