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Margreitter, Christian
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1

Link-INVENT: generative linker design with reinforcement le..:

Guo, Jeff ; Knuth, Franziska ; Margreitter, Christian...
Digital Discovery.  2 (2023)  2 - p. 392-408 , 2023
Link: https://doi.org/10.1039/..
 
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2

Design and Evaluation of a Low Hydrogen Bond Donor Count Fr..:

Whitehurst, Benjamin C. ; Bauer, Matthias R. ; Edfeldt, Fredrik...
Journal of Medicinal Chemistry.  66 (2023)  11 - p. 7594-7604 , 2023
Link: https://doi.org/10.1021/..
 
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3

Faster and more diverse de novo molecular optimization with..:

Bjerrum, Esben Jannik ; Margreitter, Christian ; Blaschke, Thomas..
Journal of Computer-Aided Molecular Design.  37 (2023)  8 - p. 373-394 , 2023
Link: https://doi.org/10.1007/..
 
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4

Automated relative binding free energy calculations from SM..:

Moore, J. Harry ; Margreitter, Christian ; Janet, Jon Paul...
Communications Chemistry.  6 (2023)  1 - p. , 2023
Link: https://doi.org/10.1038/..
 
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5

Author Correction: Improving de novo molecular design with ..:

Guo, Jeff ; Fialková, Vendy ; Arango, Juan Diego...
Nature Machine Intelligence.  4 (2022)  8 - p. 731-731 , 2022
Link: https://doi.org/10.1038/..
 
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6

Pandemic, Epidemic, Endemic: B Cell Repertoire Analysis Rev..:

Stewart, Alexander ; Sinclair, Emma ; Ng, Joseph Chi-Fung...
Frontiers in Immunology.  13 (2022)  - p. , 2022
Link: https://doi.org/10.3389/..
 
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7

Improving de novo molecular design with curriculum learning:

Guo, Jeff ; Fialková, Vendy ; Arango, Juan Diego...
Nature Machine Intelligence.  4 (2022)  6 - p. 555-563 , 2022
Link: https://doi.org/10.1038/..
 
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8

Implications of Additivity and Nonadditivity for Machine Le..:

Kwapien, Karolina ; Nittinger, Eva ; He, Jiazhen...
ACS Omega.  7 (2022)  30 - p. 26573-26581 , 2022
Link: https://doi.org/10.1021/..
 
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9

DockStream: a docking wrapper to enhance de novo molecular ..:

Guo, Jeff ; Janet, Jon Paul ; Bauer, Matthias R....
Journal of Cheminformatics.  13 (2021)  1 - p. , 2021
Link: https://doi.org/10.1186/..
 
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10

Correction: Tissue-specific shaping of the TCR repertoire a..:

Jimeno, Rebeca ; Lebrusant-Fernandez, Marta ; Margreitter, Christian...
eLife.  9 (2020)  - p. , 2020
Link: https://doi.org/10.7554/..
 
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11

REINVENT 2.0: An AI Tool for De Novo Drug Design:

Blaschke, Thomas ; Arús-Pous, Josep ; Chen, Hongming...
Journal of Chemical Information and Modeling.  60 (2020)  12 - p. 5918-5922 , 2020
Link: https://doi.org/10.1021/..
 
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12

Lipid Head Group Parameterization for GROMOS 54A8: A Consis..:

Marzuoli, Irene ; Margreitter, Christian ; Fraternali, Franca
Journal of Chemical Theory and Computation.  15 (2019)  10 - p. 5175-5193 , 2019
Link: https://doi.org/10.1021/..
 
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13

Tissue-specific shaping of the TCR repertoire and antigen s..:

Jimeno, Rebeca ; Lebrusant-Fernandez, Marta ; Margreitter, Christian...
eLife.  8 (2019)  - p. , 2019
Link: https://doi.org/10.7554/..
 
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14

UDP-N-acetyl-α-D-galactosamine:polypeptide N-acetylgalactos..:

Turupcu, Aysegül ; Poliak, Peter ; Margreitter, Christian..
Glycoconjugate Journal.  37 (2019)  1 - p. 15-25 , 2019
Link: https://doi.org/10.1007/..
 
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15

Correction to Optimization of Protein Backbone Dihedral Ang..:

Margreitter, Christian ; Oostenbrink, Chris
Journal of Chemical Information and Modeling.  58 (2018)  8 - p. 1716-1720 , 2018
Link: https://doi.org/10.1021/..
 
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