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Austin A. Peach, Carl H. Fleischer, Kirill Levin, Sean T. Holmes, Jazmine E. Sanchez and Robert W. Schurko

CrystEngComm, 2024, 26, 4782
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Computational screening for prediction of co-crystals: method comparison and experimental validation

Fateme Molajafari, Tianrui Li, Mehrnaz Abbasichaleshtori, Moein Hajian Z. D., Anthony F. Cozzolino, Daniel R. Fandrick and Joshua D. Howe

CrystEngComm, 2024, 26, 1620
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Co-Former Screening Method for Multicomponent Crystals Based on Partial Least Squares Regression: A Case Study of Ciprofloxacin

Zhiyong Zheng, Yuehua Deng, Weining Xie, Sirui Chen, Xiaoxiao Liang, Shiyuan Liu, Yanbin Jiang and Huaiyu Yang

Crystal Growth & Design, 2023, 23, 3244
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From traditional screening to machine learning facilitated development of pharmaceutical cocrystals

Chang Zhang, Li Zhang, Dezhi Yang, Henry H.Y. Tong, Yang Lu and Zhengzheng Zhou

Chinese Chemical Letters, 2025, 111828
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Ammonium Organosulfonates as Machine Learning-Driven “Crystallization Cocktails” for the Structure Determination of Liquid Molecules

Anastasia Danshina, Ivan Zlobin, Svetlana Solov’eva, Nikolai Rekut and Yulia V. Nelyubina

Crystal Growth & Design, 2025, 25, 4601
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Efficient Screening of Coformers for Active Pharmaceutical Ingredient Cocrystallization

Isaac J. Sugden, Doris E. Braun, David H. Bowskill, Claire S. Adjiman and Constantinos C. Pantelides

Crystal Growth & Design, 2022, 22, 4513
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In-Silico Aided Screening and Characterization Results in Stability Enhanced Novel Roxadustat Co-Crystal

Anantha Rajmohan Muthusamy, Amit Singh, Meenakshi Sundaram Soma Sundaram, Yogesh Wagh, Alexandr Jegorov and Arvind Kumar Jain

Journal of Pharmaceutical Sciences, 2024, 113, 1190
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Virtual Screening of Pharmaceutical Cocrystals Using Machine Learning Algorithms

Roshni Jayachandiran, Suneesh Jacob Akkarapakam and Karthick Thangavel

Crystal Growth & Design, 2025, 25, 3100
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Advanced feature analysis for enhancing cocrystal prediction

Alessandro Cossard, Chiara Sabena, Gianluca Bianchini, Emanuele Priola, Roberto Gobetto, Andrea Aramini and Michele R. Chierotti

Chemometrics and Intelligent Laboratory Systems, 2025, 257, 105318
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Engineering Cocrystals of Naringenin: New Solid Forms and Assessing Predictive Tools for Coformer Selection

Sanika Jadhav, Matthew J. Speranza, Aaron J. Nessler, Michael J. Schnieders and Lewis L. Stevens

Crystal Growth & Design, 2025, 25, 3153
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Research Progress on the Molecular Mechanism of Polymorph Nucleation in Solution: A Perspective from Research Mentality and Technique

Peng Shi, Ying Han, Zhenxing Zhu and Junbo Gong

Crystals, 2023, 13, 1206
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Computational and Experimental Screening Approaches to Aripiprazole Salt Crystallization

Harsh S. Shah, Caroline Michelle, Tian Xie, Kaushalendra Chaturvedi, Shanming Kuang and Yuriy A. Abramov

Pharm Res, 2023, 40, 2779
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In silico co-crystal design: Assessment of the latest advances

Carolina von Essen and David Luedeker

Drug Discovery Today, 2023, 28, 103763
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Improving the Physicochemical and Biopharmaceutical Properties of Active Pharmaceutical Ingredients Derived from Traditional Chinese Medicine through Cocrystal Engineering

Danyingzi Guan, Bianfei Xuan, Chengguang Wang, Ruitao Long, Yaqin Jiang, Lina Mao, Jinbing Kang, Ziwen Wang, Shing Fung Chow and Qun Zhou

Pharmaceutics, 2021, 13, 2160
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Absolute Configuration Determination of Chiral API Molecules by MicroED Analysis of Cocrystal Powders Formed Based on Cocrystal Propensity Prediction Calculations**

Harsh S. Shah, Jiuchuang Yuan, Tian Xie, Zhuocen Yang, Chao Chang, Chandler Greenwell, Qun Zeng, GuangXu Sun, Brandon N. Read, Timothy S. Wilson, Henry U. Valle, Shanming Kuang, Jian Wang, Sivakumar Sekharan and Jessica F. Bruhn

Chemistry A European J, 2023, 29
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Crystal Structure Landscape of Diarylethene-Based Crystalline Solids: A Comprehensive CSD Analysis

Xiaotong Zhang, Travis B. Mitchell and Jason B. Benedict

Crystal Growth & Design, 2024, 24, 6284
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How Many Cocrystals Are We Missing? Assessing Two Crystal Engineering Approaches to Pharmaceutical Cocrystal Screening

Chiara Cappuccino, David Cusack, James Flanagan, Carl Harrison, Cillian Holohan, Monica Lestari, Gareth Walsh and Matteo Lusi

Crystal Growth & Design, 2022, 22, 1390
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Emerging Landscape of Computational Modeling in Pharmaceutical Development

Yuriy A. Abramov, Guangxu Sun and Qun Zeng

J. Chem. Inf. Model., 2022, 62, 1160
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Virtual Screening, Structural Analysis, and Formation Thermodynamics of Carbamazepine Cocrystals

Artem O. Surov, Anna G. Ramazanova, Alexander P. Voronin, Ksenia V. Drozd, Andrei V. Churakov and German L. Perlovich

Pharmaceutics, 2023, 15, 836
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Computational and Experimental Cocrystal Screening of Tiopronin and Dapagliflozin APIs: Development and Validation of a New Virtual Screening Model

Yuriy A. Abramov, Harsh S. Shah, Caroline Michelle, Zhaoxiong Wan, Tian Xie, Shanming Kuang and Jian Wang

Crystal Growth & Design, 2025, 25, 5210
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Cocrystal Synthesis through Crystal Structure Prediction

Yuriy A. Abramov, Luca Iuzzolino, Yingdi Jin, Gregory York, Chien-Hung Chen, C. Scott Shultz, Zhuocen Yang, Chao Chang, Baimei Shi, Tian Zhou, Chandler Greenwell, Sivakumar Sekharan and Alfred Y. Lee

Mol. Pharmaceutics, 2023, 20, 3380
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Accelerating Pre-Formulation Investigations in Early Drug Product Life Cycles Using Predictive Methodologies and Computational Algorithms

Harsh S Shah, Kaushalendra Chaturvedi, Shanming Kuang and Jian Wang

Ther. Deliv., 2021, 12, 789
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Unlocking the Potential of Machine Learning in Co‐crystal Prediction by a Novel Approach Integrating Molecular Thermodynamics

Yutong Song, Yewei Ding, Junyi Su, Jian Li and Yuanhui Ji

Angew Chem Int Ed, 2025, 64
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Prioritizing Computational Cocrystal Prediction Methods for Experimental Researchers: A Review to Find Efficient, Cost-Effective, and User-Friendly Approaches

Beáta Lemli, Szilárd Pál, Ala’ Salem and Aleksandar Széchenyi

IJMS, 2024, 25, 12045
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Unlocking the Potential of Machine Learning in Co‐crystal Prediction by a Novel Approach Integrating Molecular Thermodynamics

Yutong Song, Yewei Ding, Junyi Su, Jian Li and Yuanhui Ji

Angewandte Chemie, 2025, 137
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Exploring the Cocrystal Landscape of Posaconazole by Combining High-Throughput Screening Experimentation with Computational Chemistry

Matteo Guidetti, Rolf Hilfiker, Martin Kuentz, Annette Bauer-Brandl and Fritz Blatter

Crystal Growth & Design, 2023, 23, 842
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