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Journal of Chemical Theory and Computation
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May 27, 2024
Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting Algorithm
Jintu Zhang, Odin Zhang, Luigi Bonati, et al.
Journal of Chemical Theory and Computation
|
December 12, 2024
Descriptor-Free Collective Variables from Geometric Graph Neural Networks
Jintu Zhang, Luigi Bonati, Enrico Trizio, et al.
Journal of Pharmaceutical Analysis
|
December 16, 2025
Structure-based design of anticancer drugs based on β-elemene: Research foundations and development potential
Haiyi Chen, Yuntao Yu, Chenghong Hu, et al.
Journal of the American Chemical Society
|
November 5, 2024
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Odin Zhang, Haitao Lin, Hui Zhang, et al.
Nucleic Acids Research
|
October 23, 2024
CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screening
Hongyan Du, Xujun Zhang, Zhenxing Wu, et al.
Communications Biology
|
September 2, 2024
Enabling target-aware molecule generation to follow multi objectives with Pareto MCTS
Yaodong Yang, Guangyong Chen, Jinpeng Li, et al.
Chemical Science
|
December 23, 2024
DiffBP: generative diffusion of 3D molecules for target protein binding
Haitao Lin, Yufei Huang, Odin Zhang, et al.
Chemical Science
|
March 27, 2025
Correction: DiffBP: generative diffusion of 3D molecules for target protein binding
Haitao Lin, Yufei Huang, Odin Zhang, et al.
Journal of Chemical Information and Modeling
|
December 16, 2024
Durian: A Comprehensive Benchmark for Structure-Based 3D Molecular Generation
Dou Nie, Huifeng Zhao, Odin Zhang, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
April 22, 2026
Revisiting Target-Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter
Rui Qin, Zijie Chen, Yurong Li, et al.
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of 4
Search research articles
Search
Showing results (1-10 of 32) with videos related to
Sort By:
Page
of 4
Journal of Chemical Theory and Computation
|
May 27, 2024
Combining Transition Path Sampling with Data-Driven Collective Variables through a Reactivity-Biased Shooting Algorithm
Jintu Zhang, Odin Zhang, Luigi Bonati, et al.
Journal of Chemical Theory and Computation
|
December 12, 2024
Descriptor-Free Collective Variables from Geometric Graph Neural Networks
Jintu Zhang, Luigi Bonati, Enrico Trizio, et al.
Journal of Pharmaceutical Analysis
|
December 16, 2025
Structure-based design of anticancer drugs based on β-elemene: Research foundations and development potential
Haiyi Chen, Yuntao Yu, Chenghong Hu, et al.
Journal of the American Chemical Society
|
November 5, 2024
Deep Lead Optimization: Leveraging Generative AI for Structural Modification
Odin Zhang, Haitao Lin, Hui Zhang, et al.
Nucleic Acids Research
|
October 23, 2024
CovalentInDB 2.0: an updated comprehensive database for structure-based and ligand-based covalent inhibitor design and screening
Hongyan Du, Xujun Zhang, Zhenxing Wu, et al.
Communications Biology
|
September 2, 2024
Enabling target-aware molecule generation to follow multi objectives with Pareto MCTS
Yaodong Yang, Guangyong Chen, Jinpeng Li, et al.
Chemical Science
|
December 23, 2024
DiffBP: generative diffusion of 3D molecules for target protein binding
Haitao Lin, Yufei Huang, Odin Zhang, et al.
Chemical Science
|
March 27, 2025
Correction: DiffBP: generative diffusion of 3D molecules for target protein binding
Haitao Lin, Yufei Huang, Odin Zhang, et al.
Journal of Chemical Information and Modeling
|
December 16, 2024
Durian: A Comprehensive Benchmark for Structure-Based 3D Molecular Generation
Dou Nie, Huifeng Zhao, Odin Zhang, et al.
Advanced Science (Weinheim, Baden-Wurttemberg, Germany)
|
April 22, 2026
Revisiting Target-Aware de novo Molecular Generation with TarPass: Between Rational Design and Texas Sharpshooter
Rui Qin, Zijie Chen, Yurong Li, et al.
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of 4