This work proposes LumiCharge, a novel atomic charge prediction framework that incorporates high-order spherical harmonics convolutions and explicitly models multibody interactions, and demonstrates exceptional extrapolation capability and robustness across molecules of varying sizes, effectively overcoming the limitations imposed by molecular sizes.
Qun Su, Hui Zhang, Qiaolin Gou et al.· Journal of Physical Chemistr...· 2 citations
This work introduces an advanced equivariant graph attention neural network specifically engineered to model long-range atomic electrostatic interactions with high precision, and improves the model's accuracy, generalization, and robustness in complex scenarios.
Qiaolin Gou, Qun Su, Ji-Ke Wang et al.· Journal of Chemical Informat...· 1 citation
This study established a unified model (NRIGN) based on the deep graphic architecture to discriminate agonists and antagonists targeting 26 successful or in-clinical-trial NR targets and achieves an excellent prediction accuracy and is robust enough to be applied in various real-world scenarios.
Kaimo Yang, Dejun Jiang, Qirui Deng et al.· Journal of Chemical Informat...· 2 citations
An explainable intelligence computational framework, Symbolic Trajectory-Embedded Dark Causal Interaction Inference (STE-DC2I), which combines symbolic trajectory embedding with historical prediction mechanisms to model nonmonotonic oscillatory dependencies between genes in CRC subtypes offers interpretable insights and a generalizable strategy for CRC drug-target discovery.
Meng Huang, Huijin Hu, Ming Li et al.· Journal of Chemical Informat...· 0 citations
These results suggest that it will be much time-saving to utilize RAMD with high random force for interaction pathway exploration for both the pathway obvious and unobvious systems if the protein keeps stable in the simulation if the protein keeps stable in the simulation.
Zhiliang Jiang, Mingyun Shen, Zhe Wang et al.· Journal of Chemical Physics· 1 citation
This study leverages an integrated computational strategy combining molecular dynamics simulation, end-point binding free-energy calculation, and enhanced sampling technologies to elucidate the dynamic characteristics of RAS-ligand-CYPA interactions and uncover the dynamic process of stabilizer-mediated KRAS-CYPA stabilization.
Kexin Xu, Mingyun Shen, Zhe Wang et al.· Journal of Chemical Informat...· 0 citations
It is demonstrated that linker-free PROTACs can outperform traditional designs, marking a paradigm shift in PROTAC development for targeted protein degradation.
The AI-guided development of a first-in-class proteolysis-targeting chimera (PROTAC) designed to selectively degrade the CLIP1-LTK fusion protein is reported, providing a promising therapeutic strategy for overcoming acquired resistance in kinase-driven cancers.
Shi-Cheng Chen, Hai-Ting Duan, S. Zhong et al.· Proceedings of the National...· 0 citations
This study introduces LaMGen, an LLM-powered framework that leverages large-scale protein-ligand data and rotation-aware molecular encoding to rapidly produce chemically plausible multi-target candidates, achieving strong zero-shot generalization, superior molecular quality, and robust performance across dual- and triple-target design tasks.
Qun Su, Qiaolin Gou, Hui Zhang et al.· Nature Communications· 1 citation
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