Christian Tyrchan

33 papers A* 1B 1Journal 30Unranked 1

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	PROTAC-Splitter: a machine learning framework for automated identification of PROTAC substructures. J. Cheminformatics Stefano Ribes, Ranxuan Zhang, Télio Cropsal, Anders Källberg, Christian Tyrchan, Eva Nittinger, Rocío Mercado
2025	J	`jnl`	AI-Augmented R-Group Exploration in Medicinal Chemistry. J. Chem. Inf. Model. Hongtao Zhao, Karolina Kwapien, Eva Nittinger, Christian Tyrchan, Magnus Nilsson, Susanne Berglund, Werngard Czechtizky
2025	J	`jnl`	Correction: Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries. J. Cheminformatics Hongtao Zhao, Eva Nittinger, Melissa A. Yu, Symon Gathiaka, W. Patrick Walters, Christian Tyrchan
2025	J	`jnl`	Diverse Mini-Batch Selection in Reinforcement Learning for Efficient Chemical Exploration in de novo Drug Design. CoRR Hampus Gummesson Svensson, Ola Engkvist, Jon Paul Janet, Christian Tyrchan, Morteza Haghir Chehreghani
2025	A*	`conf`	Diversity-Aware Reinforcement Learning for de novo Drug Design. IJCAI Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2025	J	`jnl`	Enhanced Thompson sampling by roulette wheel selection for screening ultralarge combinatorial libraries. J. Cheminformatics Hongtao Zhao, Eva Nittinger, Melissa A. Yu, Symon Gathiaka, W. Patrick Walters, Christian Tyrchan
2024	J	`jnl`	Challenge for Deep Learning: Protein Structure Prediction of Ligand-Induced Conformational Changes at Allosteric and Orthosteric Sites. J. Chem. Inf. Model. Gustav Olanders, Giulia Testa, Alessandro Tibo, Eva Nittinger, Christian Tyrchan
2024	J	`jnl`	Diversity-Aware Reinforcement Learning for de novo Drug Design. CoRR Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2024	J	`jnl`	Evaluation of reinforcement learning in transformer-based molecular design. J. Cheminformatics Jiazhen He, Alessandro Tibo, Jon Paul Janet, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
2024	J	`jnl`	Utilizing reinforcement learning for de novo drug design. Mach. Learn. Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2023	J	`jnl`	Similarity-based pairing improves efficiency of siamese neural networks for regression tasks and uncertainty quantification. J. Cheminformatics Yumeng Zhang, Janosch Menke, Jiazhen He, Eva Nittinger, Christian Tyrchan, Oliver Koch, Hongtao Zhao
2023	J	`jnl`	Utilizing Reinforcement Learning for de novo Drug Design. CoRR Hampus Gummesson Svensson, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2022	B	`conf`	Autonomous Drug Design with Multi-Armed Bandits. IEEE Big Data Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2022	J	`jnl`	Autonomous Drug Design with Multi-armed Bandits. CoRR Hampus Gummesson Svensson, Esben Jannik Bjerrum, Christian Tyrchan, Ola Engkvist, Morteza Haghir Chehreghani
2022	J	`jnl`	Impact of PROTAC Linker Plasticity on the Solution Conformations and Dissociation of the Ternary Complex. J. Chem. Inf. Model. Dhanushka Weerakoon, Rodrigo J. Carbajo, Leonardo De Maria, Christian Tyrchan, Hongtao Zhao
2022	J	`jnl`	Transformer-based molecular optimization beyond matched molecular pairs. J. Cheminformatics Jiazhen He, Eva Nittinger, Christian Tyrchan, Werngard Czechtizky, Atanas Patronov, Esben Jannik Bjerrum, Ola Engkvist
2022	J	`jnl`	Virtual Screening Expands the Non-Natural Amino Acid Palette for Peptide Optimization. J. Chem. Inf. Model. Kosala Amarasinghe, Leonardo De Maria, Christian Tyrchan, Leif A. Eriksson, Jens Sadowski, Dusan Petrovic
2021	J	`jnl`	Molecular optimization by capturing chemist's intuition using deep neural networks. J. Cheminformatics Jiazhen He, Huifang You, Emil Sandström, Eva Nittinger, Esben Jannik Bjerrum, Christian Tyrchan, Werngard Czechtizky, Ola Engkvist
2021	J	`jnl`	Nonadditivity in public and inhouse data: implications for drug design. J. Cheminformatics Dea Gogishvili, Eva Nittinger, Christian Margreitter, Christian Tyrchan
2021	J	`jnl`	Unraveling the Allosteric Cross-Talk between the Coactivator Peptide and the Ligand-Binding Site in the Glucocorticoid Receptor. J. Chem. Inf. Model. Giuseppina La Sala, Anders Gunnarsson, Karl Edman, Christian Tyrchan, Anders Hogner, Andrey I. Frolov
2020	J	`jnl`	Direct steering of de novo molecular generation with descriptor conditional recurrent neural networks. Nat. Mach. Intell. Panagiotis-Christos Kotsias, Josep Arús-Pous, Hongming Chen, Ola Engkvist, Christian Tyrchan, Esben Jannik Bjerrum
2020	J	`jnl`	REINVENT 2.0: An AI Tool for De Novo Drug Design. J. Chem. Inf. Model. Thomas Blaschke, Josep Arús-Pous, Hongming Chen, Christian Margreitter, Christian Tyrchan, Ola Engkvist, Kostas Papadopoulos, Atanas Patronov
2020	J	`jnl`	SMILES-based deep generative scaffold decorator for de-novo drug design. J. Cheminformatics Josep Arús-Pous, Atanas Patronov, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019	—	`conf`	Improving Deep Generative Models with Randomized SMILES. ICANN (Workshop) Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2019	J	`jnl`	Randomized SMILES strings improve the quality of molecular generative models. J. Cheminformatics Josep Arús-Pous, Simon Johansson, Oleksii Prykhodko, Esben Jannik Bjerrum, Christian Tyrchan, Jean-Louis Reymond, Hongming Chen, Ola Engkvist
2017	J	`jnl`	Generating Focussed Molecule Libraries for Drug Discovery with Recurrent Neural Networks. CoRR Marwin H. S. Segler, Thierry Kogej, Christian Tyrchan, Mark P. Waller
2016	J	`jnl`	Binding Mode and Induced Fit Predictions for Prospective Computational Drug Design. J. Chem. Inf. Model. Christoph Grebner, Jessica Iegre, Johan Ulander, Karl Edman, Anders Hogner, Christian Tyrchan
2014	J	`jnl`	HTS explorer. J. Cheminformatics Christoph Müller, Isabella Feierberg, Ola Engkvist, Christian Tyrchan
2014	J	`jnl`	Hit series selection in noisy HTS data: clustering techniques, statistical tests and data visualisations. J. Cheminformatics Christoph Müller, Daniel L. Ormsby, Isabella Feierberg, Ola Engkvist, Christian Tyrchan, Michael J. Hartshorn
2012	J	`jnl`	Exploiting Structural Information in Patent Specifications for Key Compound Prediction. J. Chem. Inf. Model. Christian Tyrchan, Jonas Boström, Fabrizio Giordanetto, Jon Winter, Sorel Muresan
2012	J	`jnl`	How often do follow-on activities occur - trends seen in a patent database for GPCRs. J. Cheminformatics Christian Tyrchan, Sorel Muresan
2010	J	`jnl`	Comparing manual and automated extraction of chemical entities from documents. J. Cheminformatics Christian Tyrchan, Sorel Muresan
2009	J	`jnl`	Comparison of Molecular Fingerprint Methods on the Basis of Biological Profile Data. J. Chem. Inf. Model. Andreas Steffen, Thierry Kogej, Christian Tyrchan, Ola Engkvist