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ORCIDChristian Tyrchan
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2020 – today
- 2024
[j20]Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist:
Evaluation of reinforcement learning in transformer-based molecular design. J. Cheminformatics 16(1): 95 (2024)- [j19]Hampus Gummesson Svensson
, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani:
Utilizing reinforcement learning for de novo drug design. Mach. Learn. 113(7): 4811-4843 (2024) - [i4]Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani:
Diversity-Aware Reinforcement Learning for de novo Drug Design. CoRR abs/2410.10431 (2024) - 2023
- [j18]Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao:
Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification. J. Cheminformatics 15(1): 75 (2023) - [i3]Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani:
Utilizing Reinforcement Learning for de novo Drug Design. CoRR abs/2303.17615 (2023) - 2022
- [j17]Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist:
Transformer-based molecular optimization beyond matched molecular pairs. J. Cheminformatics 14(1): 18 (2022) - [j16]Dhanushka Weerakoon, Rodrigo J. Carbajo, Leonardo De Maria, Christian Tyrchan, Hongtao Zhao:
Impact of PROTAC Linker Plasticity on the Solution Conformations and Dissociation of the Ternary Complex. J. Chem. Inf. Model. 62(2): 340-349 (2022) - [j15]Kosala Amarasinghe, Leonardo De Maria, Christian Tyrchan, Leif A. Eriksson, Jens Sadowski, Dusan Petrovic:
Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization. J. Chem. Inf. Model. 62(12): 2999-3007 (2022) - [c2]Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani:
Autonomous Drug Design with Multi-Armed Bandits. IEEE Big Data 2022: 5584-5592 - [i2]Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani:
Autonomous Drug Design with Multi-armed Bandits. CoRR abs/2207.01393 (2022) - 2021
- [j14]Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist:
Molecular optimization by capturing chemist's intuition using deep neural networks. J. Cheminformatics 13(1): 26 (2021) - [j13]Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan:
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13(1): 47 (2021) - [j12]Giuseppina La Sala, Anders Gunnarsson, Karl Edman, Christian Tyrchan, Anders Hogner, Andrey I. Frolov:
Unraveling the Allosteric Cross-Talk between the Coactivator Peptide and the Ligand-Binding Site in the Glucocorticoid Receptor. J. Chem. Inf. Model. 61(7): 3667-3680 (2021) - 2020
- [j11]Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist:
SMILES-based deep generative scaffold decorator for de-novo drug design. J. Cheminformatics 12(1): 38 (2020) - [j10]Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov:
REINVENT 2.0: An AI Tool for De Novo Drug Design. J. Chem. Inf. Model. 60(12): 5918-5922 (2020) - [j9]Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum:
Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks. Nat. Mach. Intell. 2(5): 254-265 (2020)
2010 – 2019
- 2019
- [j8]Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist:
Randomized SMILES strings improve the quality of molecular generative models. J. Cheminformatics 11(1): 71:1-71:13 (2019) - [c1]Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist:
Improving Deep Generative Models with Randomized SMILES. ICANN (Workshop) 2019: 747-751 - 2017
- [i1]Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller:
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks. CoRR abs/1701.01329 (2017) - 2016
- [j7]Christoph Grebner, Jessica Iegre, Johan Ulander, Karl Edman, Anders Hogner, Christian Tyrchan:
Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design. J. Chem. Inf. Model. 56(4): 774-787 (2016) - 2014
- [j6]Christoph Müller, Isabella Feierberg, Ola Engkvist, Christian Tyrchan:
HTS explorer. J. Cheminformatics 6(S-1): 20 (2014) - [j5]Christoph Müller, Daniel L. Ormsby, Isabella Feierberg, Ola Engkvist, Christian Tyrchan, Michael J. Hartshorn:
Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations. J. Cheminformatics 6(S-1): 27 (2014) - 2012
- [j4]Christian Tyrchan, Sorel Muresan:
How often do follow-on activities occur - trends seen in a patent database for GPCRs. J. Cheminformatics 4(S-1): 51 (2012) - [j3]Christian Tyrchan, Jonas Boström, Fabrizio Giordanetto, Jon Winter, Sorel Muresan:
Exploiting Structural Information in Patent Specifications for Key Compound Prediction. J. Chem. Inf. Model. 52(6): 1480-1489 (2012) - 2010
- [j2]Christian Tyrchan, Sorel Muresan:
Comparing manual and automated extraction of chemical entities from documents. J. Cheminformatics 2(S-1): 7 (2010)
2000 – 2009
- 2009
- [j1]Andreas Steffen, Thierry Kogej, Christian Tyrchan, Ola Engkvist:
Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data. J. Chem. Inf. Model. 49(2): 338-347 (2009)
Coauthor Index
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