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Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

Junjie Zou, Zhipeng Li, Shuai Liu, Chunwang Peng, Dong Fang, Xiao Wan, Zhixiong Lin, Tai-Sung Lee, Daniel Raleigh, Mingjun Yang, Carlos Simmerling

Version 1 posted 04 March 2021

545

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1

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Biological and Medicinal Chemistry

Working Paper

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Zhixiong Lin, Junjie Zou, Chunwang Peng, Shuai Liu, Zhipeng Li, Xiao Wan, Dong Fang, Jian Yin, Gianpaolo Gobbo, Yongpan Chen, Jian Ma, Shuhao Wen, Peiyu Zhang, Mingjun Yang

Version 1 posted 16 October 2020

1,076

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1

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Theoretical and Computational Chemistry

Working Paper

Communication efficiency enhanced federated learning derived from quantum reinforcement learning for retrosynthesis

Junjie Hu, Xiangyu Li, Dan-Dan Liu, Shiyi Wang, Yingying Fang, Peng Wu, Guang Yang

Version 1 posted 06 February 2024

244

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Theoretical and Computational Chemistry

Working Paper

Intelligent Photoresponsive Drug Delivery with Causal Language Models and Chemist Instruction Training

Junjie Hu, Peng Wu

Version 1 posted 07 May 2024

171

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Theoretical and Computational Chemistry

Working Paper

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

Junjie Hu, Peng Wu, Qi Li, Shiyi Wang, Xianglu Xiao, Zhangming Niu, Binju Wang, Guang Yang

Version 1 posted 08 February 2024

355

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Materials Chemistry

Working Paper

HF-resistant perfluorinated porous polymer for separation of electronic specialty gases

Weiwei Zhang, Hui Yin, Jiawu Huang, Xiaoying Zhou, Cuiting Yang, Zilu Zhang, Junjie Peng, Jing Xiao

Version 1 posted 22 November 2024

96

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Theoretical and Computational Chemistry

Working Paper

TRPV4-Gemma-3B: A Method for Discovering Transient Receptor Potential Vanilloid 4 Inhibitors Based on Causal Language Model

YuLin Li, Yang Liu, Ye Ji, Dan-Dan Liu, Junjie Hu, Peng Wu, Guang Yang

Version 1 posted 04 December 2024

41

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7 results in Junjie Peng in Authors: Junjie Peng

Scaffold Hopping Transformations Using Auxiliary Restraints for Calculating Accurate Relative Binding Free Energies

A Cloud Computing Platform for Scalable Relative and Absolute Binding Free Energy Prediction: New Opportunities and Challenges for Drug Discovery

Communication efficiency enhanced federated learning derived from quantum reinforcement learning for retrosynthesis

Intelligent Photoresponsive Drug Delivery with Causal Language Models and Chemist Instruction Training

A Smart Strategy for Photoresponsive Molecules: Utilizing Generative Pre-trained Transformer and TDDFT Calculations in Drug Delivery

HF-resistant perfluorinated porous polymer for separation of electronic specialty gases

TRPV4-Gemma-3B: A Method for Discovering Transient Receptor Potential Vanilloid 4 Inhibitors Based on Causal Language Model

7 results in Authors: Junjie Peng