Papers citing Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials
Recent Advances of Organic Cocrystals in Emerging Cutting‐Edge Properties and Applications
Angewandte Chemie · 2024-09-21
Xin Wang, Zongrui Wang, Xiang Wang, Fangyuan Kang, Qianfeng Gu, Qichun Zhang
Read original paper ↗ ·Cocrystal Prediction Tool (CCPT): A Web Server for Deep Learning-Assisted Cocrystal Screening and Density Evaluation
Crystal Growth & Design · 2024-09-25
Jiali Guo, Songran Yang, Chenghui Wang, Jing Liu, Yanzhi Guo, Zongwei Yang, Xueyan Zhao, Xuemei Pu
Read original paper ↗ ·Interpretable and Physicochemical-Intuitive Deep Learning Approach for the Design of Thermal Resistance of Energetic Compounds
The Journal of Physical Chemistry A · 2024-10-08
Haitao Liu, Chen Peng, Chaoyang Zhang, Xin Huang
Read original paper ↗ ·CMSSP: A Contrastive Mass Spectra-Structure Pretraining Model for Metabolite Identification
Analytical Chemistry · 2024-10-14
Lu Chen, Bing Xia, Yu Wang, Xia Huang, Yu‐Cheng Gu, Wenlin Wu, Yan Zhou
Read original paper ↗ ·DVL-CC: A Novel Dual-View Learning Framework for Compound Cocrystal Prediction Boosted by View Consistency and Complementarity
ACM International Conference on Bioinformatics, Computational Biology, and Health Informatics (ACM-BCB) · 2024-11-22
Hong Yu, Bei Zhu, Bing-Xue Du, Xue-Xin Wei, Hui Yu, Jian‐Yu Shi
Read original paper ↗ ·Graph-based intermolecular interaction prediction enables rational design of co-crystals
Journal of Materials Chemistry A · 2025-01-01
Xiurong Yang, Ying Wang, Linhu Pan, Ruihui Wang, Yi Wang, Honglei Xia, Siwei Song, Qinghua Zhang
Read original paper ↗ ·High-throughput encapsulated nanodroplet screening for accelerated co-crystal discovery
Chemical Science · 2025-01-01
Jessica P. Metherall, Philip Corner, James Francis McCabe, Michael Richard Probert, Michael J. Hall
Read original paper ↗ ·Hybrid computational approaches for accurate crystalline density prediction of cyclo -pentazolate salts
CrystEngComm · 2025-01-01
Chao Chen, Yilin Cao, Yiding Ma, Weipeng Lai, Tao Yu, Zhixiang Zhang, Sergey V. Bondarchuk, Yingzhe Liu
Read original paper ↗ ·Recent developments on co-crystal polymorphs: from formation to prediction
CrystEngComm · 2025-01-01
Xiaoxiao Liang, Anders Støttrup Larsen, Philipp Hans, Di Xu, Yunxia Li, Inês C. B. Martins, Thomas Rades, Yanbin Jiang
Read original paper ↗ ·SVCPI: A Soft Voting Ensemble-Based Model for Compound-Protein Interaction Prediction
IEEE Transactions on Computational Biology and Bioinformatics · 2025-02-06
Lu Chen, Yu Wang, Yu-Cheng Gu, Yan Zhou, Bing Xia
Read original paper ↗ ·Exploring Coformer Substitution in Cocrystallization: Griseofulvin and Phenol Derivatives
Crystal Growth & Design · 2025-02-14
Janine Lässer, Doris Elfriede Braun
Read original paper ↗ ·DTF-diffusion: A 3D equivariant diffusion generation model based on ligand-target information fusion
Computational Biology and Chemistry · 2025-02-22
Jianxin Wang, Yongxin Zhu, Yushuang Liu, Bin Yu
Read original paper ↗ ·Cocry-pred: A Dynamic Resource Propagation Method for Cocrystal Prediction
Journal of Chemical Information and Modeling · 2025-03-12
Wenxiang Song, Ren Peng, Hongbo Yu, Meiling Zhan, Guixia Liu, Weihua Li, Guo‐Bin Ren, Bin Zhu, Yun Tang
Read original paper ↗ ·Cocrystal Formation Prediction: Hybrid GIN-Mordred Model Outperforms DFT-Based Methods
Crystal Growth & Design · 2025-03-28
Mohammad Amin Ghanavati, Sohrab Rohani
Read original paper ↗ ·Caprolactam Cocrystals: Bridging Virtual Screening to Experimental Solid-State Forms and Stability
Crystal Growth & Design · 2025-03-31
Tom L. Petrick, Alexander Hubmann, Doris Elfriede Braun
Read original paper ↗ ·Recent advances in pharmaceutical cocrystal design: leveraging in-silico technologies for enhanced drug development
Crystallography Reviews · 2025-04-03
Dhananjay Pagare, Rajkumar S. Sirsam, Shweta Devare, Poonam Patil, Jayesh Shivaji Patil
Read original paper ↗ ·Virtual Screening of Pharmaceutical Cocrystals Using Machine Learning Algorithms
Crystal Growth & Design · 2025-04-25
Roshni Jayachandiran, Suneesh Jacob Akkarapakam, T. Karthick
Read original paper ↗ ·Deep Supramolecular Language Processing for Co‐Crystal Prediction
Angewandte Chemie · 2025-05-13
Rebecca Birolo, Rıza Özçelik, Andrea Aramini, Roberto Gobetto, Michele R. Chierotti, Francesca Grisoni
Read original paper ↗ ·Deep Supramolecular Language Processing for Co‐Crystal Prediction
Angewandte Chemie International Edition · 2025-05-13
Rebecca Birolo, Rıza Özçelik, Andrea Aramini, Roberto Gobetto, Michele R. Chierotti, Francesca Grisoni
Read original paper ↗ ·Study on the performance and efficient preparation of an ADN-based cocrystal by acoustic resonance mixing technology
Journal of Solid State Chemistry · 2025-05-21
Xiaoting Ren, Liutian Tang, Xiang Hu, Jinxuan He, Aimin Pang
Read original paper ↗ ·Resources for Accelerating Medicine Discovery
Burger's Medicinal Chemistry and Drug Discovery · 2025-05-26
Maria Cristina Garcia‐Paredes, Pushkar G. Ghanekar, Rachel K. Chambers, Anne‐Marie Dechert Schmitt, Katie L. Cavanagh, Eric M. Woerly
Read original paper ↗ ·Ammonium Organosulfonates as Machine Learning-Driven “Crystallization Cocktails” for the Structure Determination of Liquid Molecules
Crystal Growth & Design · 2025-05-29
Anastasia A. Danshina, Ivan Zlobin, С. Е. Соловьева, Nikolai Rekut, Yulia Vladimirovna Nelyubina
Read original paper ↗ ·From Binary to Higher‐Order Organic Cocrystals: Design Principles and Performance Optimization
Angewandte Chemie · 2025-06-05
Jia‐Hao Jiang, Shuai Zhao, Yanqiu Sun, Xuedong Wang
Read original paper ↗ ·From Binary to Higher‐Order Organic Cocrystals: Design Principles and Performance Optimization
Angewandte Chemie International Edition · 2025-06-05
Jia‐Hao Jiang, Shuai Zhao, Yanqiu Sun, Xuedong Wang
Read original paper ↗ ·Synergistically enhanced safety and energy density of energetic materials via interfacial constraint
Advanced Composites and Hybrid Materials · 2025-06-17
Xu Zhao, Minghui Yu, Dan Liú, Haorui Zhang, Junru Wang, Guansong He, Qi‐Long Yan, Zhijian Yang
Read original paper ↗ ·Farthest point sampling in property designated chemical feature space as an effective strategy for enhancing the machine learning model performance for small scale chemical dataset
Journal of Materials Informatics · 2025-06-19
Yuze Liu, Lejia Wang, Weigang Zhu, Xi Yu
Read original paper ↗ ·MFPLI: A Computational Framework for Assessing Biological Authenticity of Protein-Ligand Interactions Using Molecular Fingerprints and Structural Features
bioRxiv (Cold Spring Harbor Laboratory) · 2025-06-19
Hao Zhang, Jiqing Zheng, Haoxiang Li, Shizhang Wan, Guiyu Guan, Bin Li, Lei Liu, Wei He
Read original paper ↗ ·Integrating AI into OLED material design: a comprehensive review of computational frameworks, challenges, and opportunities
中国科学通报：英文版 · 2025-07-15
Yiming Shi, Ming Sun, Haochen Shi, Zhiqin Liang, Bo Qiao, Suling Zhao, Xuemei Pu, Dandan Song
Read original paper ↗ ·A Combined Experimental and Modeling Workflow to Tune Surface Properties of Organic Materials via Cocrystallization
Chemistry of Materials · 2025-07-17
Emmanuele Parisi, Giulia Del Duca, Emilia Prandini, Silvia Fraterrigo Garofalo, Chiara Rosso, Michele R. Chierotti, Elena Simone
Read original paper ↗ ·The Structural Regulation and Properties of Energetic Materials: A Review
Nanomaterials · 2025-07-23
Jin Yu, Siyu Xu, Weiqiang Pang, Hanyu Jiang, Zihao Zhang
Read original paper ↗ ·The Structure of Nitro‐ and Polynitropyrazoles: X‐Ray Crystallography Versus Theoretical Calculations
Asian Journal of Organic Chemistry · 2025-07-31
Rosa M. Claramunt, Marta Pérez‐Torralba, José Elguero, Ibón Alkorta
Read original paper ↗ ·Ever-Increasing Role of Computational Tools in Solid-State Pharmaceutics: Advancing Drug Development with Enhanced Molecular Understanding and Risk Assessment
Molecular Pharmaceutics · 2025-08-13
Abhishek Sharma, Saurabh Shah, Suraj S. Wagh, Giriraj Pandey, Amit Kumar Pradhan, Shalini Shukla, Sajesh P. Thomas, Amol G. Dikundwar, Saurabh Srivastava
Read original paper ↗ ·Data-efficient Machine Learning for Polymer Informatics
Chinese Journal of Polymer Science · 2025-09-02
Xin-Yao Xu, Xiao Hu, Liquan Wang, Ying Lan Jiang
Read original paper ↗ ·Machine learning-driven discovery of multicomponent pharmaceutical solid forms via DualNet: confidence-aware prediction and ranking of salts and cocrystals
International Journal of Pharmaceutics · 2025-09-02
Mohammad Amin Ghanavati, Bahareh Khalili, Dino Alberico, Sohrab Rohani
Read original paper ↗ ·From traditional screening to machine learning facilitated development of pharmaceutical cocrystals
Chinese Chemical Letters · 2025-09-11
Chang Zhang, Chang Zhang, Li Zhang, Dezhi Yang, Henry H.Y. Tong, Yang Lu, Zhengzheng Zhou
Read original paper ↗ ·Compound Cocrystal Prediction via Dual-View Learning Framework Under Adversarial Consistency and Complementarity Constraints
Big Data Mining and Analytics · 2025-09-15
Haoyang Yu, Haixin Wang, Bei Zhu, Xue-Xin Wei, Bing-Xue Du, Hui Yu, Jian‐Yu Shi
Read original paper ↗ ·Interpretable machine learning for solvent prediction and mechanistic insights in multi-component crystal screening
Chemical Engineering Journal · 2025-10-09
Qi Zeng, Yiqun Zhang, Yuting Peng, Qun Zeng, Guangxu Sun, Minshan Guo, Ting Cai
Read original paper ↗ ·Cocrystal Network-Based Recommendation: A Multi-Objective Random Walk-Based Network Model for Virtual Screening of Drug–Drug Cocrystals
Journal of Medicinal Chemistry · 2025-10-16
Wenxiang Song, Juan Wu, Changda Zhou, Shengwen Huang, Baigen She, Guixia Liu, Weihua Li, Guo‐Bin Ren, Bin Zhu, Yun Tang
Read original paper ↗ ·Data-Driven Discovery of Polar Organic Cocrystals: Integration of Machine Learning and Automated Screening
Journal of the American Chemical Society · 2025-10-30
Huiyu Liu, Muyao Yu, Zikai Xie, Xiangyu Zhang, Yiru Sun, Yuyang Ling, Zezhao Xu, Zidi Wang, Na Yu, Yue‐Biao Zhang, Ping Huai, Qisheng Wang, Xuming He, Linjiang Chen, Weihong Zhu, Shan Hao Jiang
Read original paper ↗ ·Screening and validation of Sinomenine hydrochloride deep eutectic solvents ligand based on machine learning algorithm
Journal of Molecular Liquids · 2025-11-20
Zehua Ying, Xuting Guo, Chaoliang Jia, Zhiqi Guan, Qingbo Lv, Wenlong Li
Read original paper ↗ ·Smart organic cocrystals: Recent advances and perspectives
Matter · 2025-12-01
Xinmeng Chen, Jing Li, Siwei Zhang, Lianrui Hu, Yu Wang, Jacky W. Y. Lam, Wenping Hu, Ben Zhong Tang
Read original paper ↗ ·Hydrogen bond strength for riparins (I-III) cocrystals with carboxylic acid group coformers: ESP, QTAIM, and NBO analytical screening
Journal of Molecular Modeling · 2025-12-03
Tirth Raj Paneru, Poonam Tandon, Bhawani Datt Joshi
Read original paper ↗ ·Crystal engineering for poorly water-soluble drugs: From design to applications
Acta Pharmaceutica Sinica B · 2025-12-06
An Chen, Yayun Peng, Zhuangzhuang Chen, Yi Lu, Minshan Guo, Ting Cai
Read original paper ↗ ·Discovery of energetic ionic cocrystals via high-throughput virtual screening
Journal of Materials Chemistry A · 2025-12-10
Ying Wang, Xiurong Yang, Yuan Zhang, Siwei Song, Honglei Xia, Qinghua Zhang
Read original paper ↗ ·Quality by Computational Design: Harnessing AI to Advance Rational Drug Development
Advanced Drug Delivery Reviews · 2025-12-20
Nannan Wang, Hao Zhong, Ping Xiong, Jinying Zhu, Defang Ouyang
Read original paper ↗ ·Graph neural networks for soft sensors: Learning from process topology and operational data
Computers & Chemical Engineering · 2025-12-24
Maximilian F. Theisen, Gabrie M.H. Meesters, Artur M. Schweidtmann
Read original paper ↗ ·Autonomous Laboratory Planning Agent for Solid-State Form Selection and Polymorph Screening
Pharmacophore · 2026-01-01
Rashid Al-Mahdi, Khalifa Al-Suwaidi, Mariam Al-Kuwari
Read original paper ↗ ·Choosing Co-Crystal Partners for Plant-Derived Drug Candidates Using Molecular Complementarity, Solid-State Interactions, Solubility Gain, and Developability Constraints
International Journal of Pharmaceutical and Phytopharmacological Research · 2026-01-01
George Wilson, Chloe Bennett, Ethan Wright, Jack Turner
Read original paper ↗ ·Development and applications of epitaxial heterostructures based on organic nanowires
Chemical Society Reviews · 2026-01-01
J. Y. Lu, Y. J. Bao, T. Z. Feng, Q. Lv, Yi Shi, Xuedong Wang
Read original paper ↗ ·Statistical integration of knowledge-based, artificial intelligence, and thermodynamic models for rational in silico coformer selection: A case study on an NSAID-skeletal muscle relaxant system
In Silico Research in Biomedicine · 2026-01-01
Rupesh A. Saindane, Nilima A. Thombre
Read original paper ↗ ·