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Physical Chemistry Chemical Physics : PCCP
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March 19, 2024
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes
Dejun Jiang, Hongyan Du, Huifeng Zhao, et al.
Chemical Science
|
November 16, 2023
A flexible data-free framework for structure-based <i>de novo</i> drug design with reinforcement learning
Hongyan Du, Dejun Jiang, Odin Zhang, et al.
Journal of Medicinal Chemistry
|
June 1, 2022
TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions
Xujun Zhang, Chao Shen, Ben Liao, et al.
Journal of Medicinal Chemistry
|
September 6, 2022
ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery
Jike Wang, Xiaorui Wang, Huiyong Sun, et al.
Nature Communications
|
November 23, 2024
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Mingyang Wang, Shuai Li, Jike Wang, et al.
Nature Computational Science
|
January 4, 2024
Learning on topological surface and geometric structure for 3D molecular generation
Odin Zhang, Tianyue Wang, Gaoqi Weng, et al.
Nature Communications
|
August 26, 2024
Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites
Xiaorui Wang, Xiaodan Yin, Dejun Jiang, et al.
Nature Communications
|
November 26, 2025
A virtual platform for automated hybrid organic-enzymatic synthesis planning
Xiaorui Wang, Xiaodan Yin, Xujun Zhang, et al.
Research (Washington, D.C.)
|
October 18, 2023
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center
Xiaorui Wang, Chang-Yu Hsieh, Xiaodan Yin, et al.
Chemical Science
|
February 27, 2023
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions
Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, et al.
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of 6
Search research articles
Search
Showing results (41-50 of 52) with videos related to
Sort By:
Page
of 6
Physical Chemistry Chemical Physics : PCCP
|
March 19, 2024
Assessing the performance of MM/PBSA and MM/GBSA methods. 10. Prediction reliability of binding affinities and binding poses for RNA-ligand complexes
Dejun Jiang, Hongyan Du, Huifeng Zhao, et al.
Chemical Science
|
November 16, 2023
A flexible data-free framework for structure-based <i>de novo</i> drug design with reinforcement learning
Hongyan Du, Dejun Jiang, Odin Zhang, et al.
Journal of Medicinal Chemistry
|
June 1, 2022
TocoDecoy: A New Approach to Design Unbiased Datasets for Training and Benchmarking Machine-Learning Scoring Functions
Xujun Zhang, Chao Shen, Ben Liao, et al.
Journal of Medicinal Chemistry
|
September 6, 2022
ChemistGA: A Chemical Synthesizable Accessible Molecular Generation Algorithm for Real-World Drug Discovery
Jike Wang, Xiaorui Wang, Huiyong Sun, et al.
Nature Communications
|
November 23, 2024
ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning
Mingyang Wang, Shuai Li, Jike Wang, et al.
Nature Computational Science
|
January 4, 2024
Learning on topological surface and geometric structure for 3D molecular generation
Odin Zhang, Tianyue Wang, Gaoqi Weng, et al.
Nature Communications
|
August 26, 2024
Multi-modal deep learning enables efficient and accurate annotation of enzymatic active sites
Xiaorui Wang, Xiaodan Yin, Dejun Jiang, et al.
Nature Communications
|
November 26, 2025
A virtual platform for automated hybrid organic-enzymatic synthesis planning
Xiaorui Wang, Xiaodan Yin, Xujun Zhang, et al.
Research (Washington, D.C.)
|
October 18, 2023
Generic Interpretable Reaction Condition Predictions with Open Reaction Condition Datasets and Unsupervised Learning of Reaction Center
Xiaorui Wang, Chang-Yu Hsieh, Xiaodan Yin, et al.
Chemical Science
|
February 27, 2023
MetalProGNet: a structure-based deep graph model for metalloprotein-ligand interaction predictions
Dejun Jiang, Zhaofeng Ye, Chang-Yu Hsieh, et al.
Page
of 6