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Journal Articles
- 2022
[j10]J. Harry Moore
, Matthias R. Bauer, Jeff Guo, Atanas Patronov, Ola Engkvist, Christian Margreitter:
Icolos: a workflow manager for structure-based post-processing of de novo generated small molecules. Bioinform. 38(21): 4951-4952 (2022)- [j9]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) - [j8]Iiris Sundin, Alexey Voronov, Haoping Xiao, Kostas Papadopoulos, Esben Jannik Bjerrum, Markus Heinonen, Atanas Patronov, Samuel Kaski, Ola Engkvist:
Human-in-the-loop assisted de novo molecular design. J. Cheminformatics 14(1): 86 (2022) - [j7]Penglei Wang, Shuangjia Zheng, Yize Jiang, Chengtao Li, Junhong Liu, Chang Wen, Atanas Patronov, Dahong Qian, Hongming Chen, Yuedong Yang:
Structure-Aware Multimodal Deep Learning for Drug-Protein Interaction Prediction. J. Chem. Inf. Model. 62(5): 1308-1317 (2022) - [j6]Vendy Fialková, Jiaxi Zhao, Kostas Papadopoulos, Ola Engkvist, Esben Jannik Bjerrum, Thierry Kogej, Atanas Patronov:
LibINVENT: Reaction-based Generative Scaffold Decoration for in Silico Library Design. J. Chem. Inf. Model. 62(9): 2046-2063 (2022) - [j5]Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov:
Improving de novo molecular design with curriculum learning. Nat. Mach. Intell. 4(6): 555-563 (2022) - [j4]Jeff Guo, Vendy Fialková, Juan Diego Arango, Christian Margreitter, Jon Paul Janet, Kostas Papadopoulos, Ola Engkvist, Atanas Patronov:
Author Correction: Improving de novo molecular design with curriculum learning. Nat. Mach. Intell. 4(8): 731 (2022) - 2021
- [j3]Jeff Guo, Jon Paul Janet, Matthias R. Bauer, Eva Nittinger, Kathryn A. Giblin, Kostas Papadopoulos, Alexey Voronov, Atanas Patronov, Ola Engkvist, Christian Margreitter:
DockStream: a docking wrapper to enhance de novo molecular design. J. Cheminformatics 13(1): 89 (2021) - 2020
- [j2]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) - [j1]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)
Informal and Other Publications
- 2024
- [i1]Gökçe Geylan, Jon Paul Janet, Alessandro Tibo, Jiazhen He, Atanas Patronov, Mikhail Kabeshov, Florian David, Werngard Czechtizky, Ola Engkvist, Leonardo De Maria:
PepINVENT: Generative peptide design beyond the natural amino acids. CoRR abs/2409.14040 (2024)
Coauthor Index
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