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Analytical Chemistry

Working Paper

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

Ya Chen, Neann Mathai, Johannes Kirchmair

Version 1 posted 14 February 2020

465

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Organic Chemistry

Working Paper

Cobalt-Catalyzed Domino Transformations via Enantioselective C–H Activation/Nucleophilic [3+2] Annulation Towards Chiral Bridged Bicycles

Fan-Rui Huang, Qi-Jun Yao, Peng Zhang, Ming-Ya Teng, Jia-Hao Chen, Lu-Chen Jiang, Bing-Feng Shi

Version 1 posted 27 February 2024

806

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Theoretical and Computational Chemistry

Working Paper

Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library

Maria Isabel Agea, Ivan Čmelo, Wim Dehaen, Ya Chen, Johannes Kirchmair, David Sedlák, Petr Bartůněk, Martin Šícho, Daniel Svozil

Version 2 posted 06 February 2024

326

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Organic Chemistry

Working Paper

Spontaneous Symmetry Breaking of Achiral Molecules Leading to the Formation of Homochiral Superstructures that Exhibit Mechanoluminescence

Zheng-Fei Liu, Xin-Yi Ye, Lihua Chen, Li-Ya Niu, Wei Jun Jin, Shaodong Zhang, Qing-Zheng Yang

Version 1 posted 26 October 2023

268

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Biological and Medicinal Chemistry

Working Paper

FAME.AL: Site-of-metabolism prediction with active learning

Ya Chen, Thomas Seidel, Roxane Axel Jacob, Steffen Hirte, Angelica Mazzolari, Alessandro Pedretti, Giulio Vistoli, Thierry Langer, Filip Miljković, Johannes Kirchmair

Version 1 posted 03 October 2023

290

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Biological and Medicinal Chemistry

Working Paper

Development of an orally bioavailable covalent STING inhibitor

GUANG-HAO NIU, Wan-Chi Hsiao, Po-Hsun Lee, Li-Guo Zheng, Yu-Shao Yang, Wei-Cheng Huang, Chih-Chien Hsieh, Tai-Yu Chiu, Jing-Ya Wang, Ching-Ping Chen, Chen-Lung Huang, May-Su You, Yi-Ping Kuo, Chien-Ming Wang, Zhi-Hong Wen, Guann-Yi Yu, Chiung-Tong Chen, Ya-Hui Chi, Chun-Wei Tung, Shu-Ching Hsu, Teng-Kuang Yeh, Ping-Jyun Sung, Mingzi M. Zhang, Lun Kelvin Tsou

Version 1 posted 03 October 2024

169

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Catalysis

Working Paper

Diverse Effects of Ferromagnetic-Paramagnetic Phase Transition on the Activity and Selectivity of Ferromagnetic Catalysts

Ya Chen, Yonghua Liu, Gaomou Xu, Tao Wang

Version 1 posted 16 May 2024

164

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Theoretical and Computational Chemistry

Working Paper

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Roxane Axel Jacob, Oliver Wieder, Ya Chen, Angelica Mazzolari, Andreas Bergner, Klaus-Juergen Schleifer, Johannes Kirchmair

Version 1 posted 08 October 2024

126

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Polymer Science

Working Paper

Hydrogen Bonding-Induced Oxygen Clusters and Long-Lived Room Temperature Phosphorescence from Amorphous Polylols

Bin Liu, Kang Chen, Ya-Ling Wang, Hai-Ru Li, Bo Chu, Zi-Shan Yan, Hao-Ke Zhang, Yong-Zhen Yang, Shengliang Hu, Xing-Hong Zhang

Version 1 posted 09 June 2022

243

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Theoretical and Computational Chemistry

Working Paper

Scikit-Mol brings cheminformatics to Scikit-Learn

Esben Jannik Bjerrum, Rafał Adam Bachorz, Adrien Bitton, Oh-hyeon Choung, Ya Chen, Carmen Esposito, Son Viet Ha, Andreas Poehlmann

Version 1 posted 06 December 2023

1,063

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2

Citations

Refine Search

12 results in Ya Chen in Authors: Ya Chen

Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands

Cobalt-Catalyzed Domino Transformations via Enantioselective C–H Activation/Nucleophilic [3+2] Annulation Towards Chiral Bridged Bicycles

Chemical space exploration with Molpher: Generating and assessing a glucocorticoid receptor ligand library

Spontaneous Symmetry Breaking of Achiral Molecules Leading to the Formation of Homochiral Superstructures that Exhibit Mechanoluminescence

FAME.AL: Site-of-metabolism prediction with active learning

Development of an orally bioavailable covalent STING inhibitor

Diverse Effects of Ferromagnetic-Paramagnetic Phase Transition on the Activity and Selectivity of Ferromagnetic Catalysts

aweSOM: a GNN-based Site-of-Metabolism Predictor with Aleatoric and Epistemic Uncertainty Estimation

Hydrogen Bonding-Induced Oxygen Clusters and Long-Lived Room Temperature Phosphorescence from Amorphous Polylols

Scikit-Mol brings cheminformatics to Scikit-Learn

12 results in Authors: Ya Chen