Christian Tyrchan

Publication Activity (10 Years)

Years Active: 2009-2024
Publications (10 Years): 19

Top Topics

Multi Armed Bandits

Quantitative Structure Activity

Top Venues

J. Cheminformatics

J. Chem. Inf. Model.

Publications

Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Utilizing reinforcement learning for de novo drug design. Mach. Learn. 113 (7) (2024)
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) (2024)
Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Utilizing Reinforcement Learning for de novo Drug Design. CoRR (2023)
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) (2023)
Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Autonomous Drug Design with Multi-armed Bandits. CoRR (2022)
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) (2022)
Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
Autonomous Drug Design with Multi-Armed Bandits. Big Data (2022)
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) (2022)
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) (2022)
D. Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan
Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics 13 (1) (2021)
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) (2021)
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) (2021)
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) (2020)
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) (2020)
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) (2020)
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)
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) (2019)
Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller
Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks. CoRR (2017)
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) (2016)
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) (2014)
Christoph Müller, Isabella Feierberg, Ola Engkvist, Christian Tyrchan
HTS explorer. J. Cheminformatics 6 (S-1) (2014)
Christian Tyrchan, Sorel Muresan
How often do follow-on activities occur - trends seen in a patent database for GPCRs. J. Cheminformatics 4 (S-1) (2012)
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) (2012)
Christian Tyrchan, Sorel Muresan
Comparing manual and automated extraction of chemical entities from documents. J. Cheminformatics 2 (S-1) (2010)
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) (2009)