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Journal of Chemical Information and Modeling
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December 11, 2023
From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery
Zhenxing Wu, Jihong Chen, Yitong Li, et al.
Nanotechnology
|
June 13, 2015
Band gap modulation of Si-C binary core/shell nanowires by composition and ratio
Huilong Dong, Zhenyu Guo, Keith Gilmore, et al.
Journal of Chemical Information and Modeling
|
December 25, 2024
Deep Learning-Driven Insights into Enzyme-Substrate Interaction Discovery
Wenjia Qian, Xiaorui Wang, Yuansheng Huang, et al.
Acta Pharmaceutica Sinica. B
|
July 10, 2023
MF-SuP-p<i>K</i><sub>a</sub>: Multi-fidelity modeling with subgraph pooling mechanism for p<i>K</i><sub>a</sub> prediction
Jialu Wu, Yue Wan, Zhenxing Wu, et al.
Journal of Chemical Information and Modeling
|
June 8, 2022
Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism
Jiahui Yu, Jike Wang, Hong Zhao, et al.
The Journal of Physical Chemistry Letters
|
January 26, 2023
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems
Yihao Zhao, Jintu Zhang, Haotian Zhang, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 28, 2019
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions
Ercheng Wang, Gaoqi Weng, Huiyong Sun, et al.
Molecular Pharmaceutics
|
June 10, 2017
ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity
Tailong Lei, Fu Chen, Hui Liu, et al.
Journal of Chemical Information and Modeling
|
May 3, 2017
Discovery of Novel and Selective Adenosine A<sub>2A</sub> Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening
Sheng Tian, Xu Wang, Linlang Li, et al.
Molecular & Cellular Proteomics : MCP
|
November 22, 2008
Characterization of domain-peptide interaction interface: a generic structure-based model to decipher the binding specificity of SH3 domains
Tingjun Hou, Zheng Xu, Wei Zhang, et al.
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Search research articles
Search
Showing results (191-200 of 464) with videos related to
Sort By:
Page
of 47
Journal of Chemical Information and Modeling
|
December 11, 2023
From Black Boxes to Actionable Insights: A Perspective on Explainable Artificial Intelligence for Scientific Discovery
Zhenxing Wu, Jihong Chen, Yitong Li, et al.
Nanotechnology
|
June 13, 2015
Band gap modulation of Si-C binary core/shell nanowires by composition and ratio
Huilong Dong, Zhenyu Guo, Keith Gilmore, et al.
Journal of Chemical Information and Modeling
|
December 25, 2024
Deep Learning-Driven Insights into Enzyme-Substrate Interaction Discovery
Wenjia Qian, Xiaorui Wang, Yuansheng Huang, et al.
Acta Pharmaceutica Sinica. B
|
July 10, 2023
MF-SuP-p<i>K</i><sub>a</sub>: Multi-fidelity modeling with subgraph pooling mechanism for p<i>K</i><sub>a</sub> prediction
Jialu Wu, Yue Wan, Zhenxing Wu, et al.
Journal of Chemical Information and Modeling
|
June 8, 2022
Organic Compound Synthetic Accessibility Prediction Based on the Graph Attention Mechanism
Jiahui Yu, Jike Wang, Hong Zhao, et al.
The Journal of Physical Chemistry Letters
|
January 26, 2023
Sigmoid Accelerated Molecular Dynamics: An Efficient Enhanced Sampling Method for Biosystems
Yihao Zhao, Jintu Zhang, Haotian Zhang, et al.
Physical Chemistry Chemical Physics : PCCP
|
August 28, 2019
Assessing the performance of the MM/PBSA and MM/GBSA methods. 10. Impacts of enhanced sampling and variable dielectric model on protein-protein Interactions
Ercheng Wang, Gaoqi Weng, Huiyong Sun, et al.
Molecular Pharmaceutics
|
June 10, 2017
ADMET Evaluation in Drug Discovery. Part 17: Development of Quantitative and Qualitative Prediction Models for Chemical-Induced Respiratory Toxicity
Tailong Lei, Fu Chen, Hui Liu, et al.
Journal of Chemical Information and Modeling
|
May 3, 2017
Discovery of Novel and Selective Adenosine A<sub>2A</sub> Receptor Antagonists for Treating Parkinson's Disease through Comparative Structure-Based Virtual Screening
Sheng Tian, Xu Wang, Linlang Li, et al.
Molecular & Cellular Proteomics : MCP
|
November 22, 2008
Characterization of domain-peptide interaction interface: a generic structure-based model to decipher the binding specificity of SH3 domains
Tingjun Hou, Zheng Xu, Wei Zhang, et al.
Page
of 47