A user-friendly application for predicting the outcome of co-crystallizations

Nandini Sarkar, Joydeep Mitra, Molly Vittengl, Lexi Berndt and Christer B. Aakeröy

CrystEngComm, 2020, 22, 6776
DOI: 10.1039/D0CE01074J

Identification of a previously unreported co-crystal form of acetazolamide: a combination of multiple experimental and virtual screening methods

Alex N. Manin, Ksenia V. Drozd, Artem O. Surov, Andrei V. Churakov, Tatyana V. Volkova and German L. Perlovich

Phys. Chem. Chem. Phys., 2020, 22, 20867
DOI: 10.1039/D0CP02700F

Assessment of Computational Tools for Predicting Supramolecular Synthons

Bhupinder Sandhu, Ann McLean, Abhijeet S. Sinha, John Desper and Christer B. Aakerӧy

Chemistry, 2021, 3, 612
DOI: 10.3390/chemistry3020043

A Combination of Virtual and Experimental Screening Tools for the Prediction of Nitrofurantoin Multicomponent Crystals with Pyridine Derivatives

Alex N. Manin, Alexander P. Voronin, Denis E. Boycov, Ksenia V. Drozd, Andrei V. Churakov and German L. Perlovich

Crystals, 2023, 13, 1022
DOI: 10.3390/cryst13071022

Improving the equilibrium solubility of Nateglinide by synthesizing a novel Nateglinide co-crystal with a single-crystal structure

Ping Gao, Zhao Yang, Yan Zhang, Hong Xu, Min Li, Yun-jie Zhu, Xing-Tong Zhou, Da-zhong Ding and Li Li

Journal of Molecular Structure, 2024, 1309, 138030
DOI: 10.1016/j.molstruc.2024.138030

Synthesis, Crystal Structure, Hirshfeld Surface Analysis, Energy Framework Calculations, and Halogen Bonding Investigation of Benzene-1,3,5-triyltris((4-chlorophenyl)methanone)

Hawazen M. Hassanain, Samah Al-Sharif, Huda A. Al-Ghamdi, Layla M. Nahari, Ahlam I. Al-Sulami, Sameera M. Mousally and Khadijah M. Al-Zaydi

Crystals, 2023, 14, 17
DOI: 10.3390/cryst14010017

Caprolactam Cocrystals: Bridging Virtual Screening to Experimental Solid-State Forms and Stability

Tom L. Petrick, Alexander Hubmann and Doris E. Braun

Crystal Growth & Design, 2025, 25, 2657
DOI: 10.1021/acs.cgd.5c00156

Evaluating hydrogen-bond propensity, hydrogen-bond coordination and hydrogen-bond energy as tools for predicting the outcome of attempted co-crystallisations

Nandini Sarkar and Christer B. Aakeröy

Supramolecular Chemistry, 2020, 32, 81
DOI: 10.1080/10610278.2019.1693043

Using In Silico Tools To Map the Structural Landscape of Nitroxyl (HNO Donor) Compounds

Bhupinder Sandhu, Scott A. Savage, Hyunsoo Park, Andrew Ilott, Jacob Albrecht, Shawn Yin and Amy A. Sarjeant

Crystal Growth & Design, 2022, 22, 4105
DOI: 10.1021/acs.cgd.1c01486

Novel pharmaceutical cocrystal of lenalidomide with nicotinamide: Structural design, evaluation, and thermal phase transition study

Lijuan Wang, Yizhen Yan, Xiangyang Zhang and Xinggui Zhou

International Journal of Pharmaceutics, 2022, 613, 121394
DOI: 10.1016/j.ijpharm.2021.121394

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
DOI: 10.3390/pharmaceutics15030836

Computational Screening of Multicomponent Solid Forms of 2-Aryl-Propionate Class of NSAID, Zaltoprofen, and Their Experimental Validation

Sibananda G. Dash and Tejender S. Thakur

Crystal Growth & Design, 2021, 21, 449
DOI: 10.1021/acs.cgd.0c01278

Synthesis, crystal structure, and solubility study of a supramolecular assembly cocrystal formed by levofloxacin and nicotinic acid

Min Li, Zhao Yang, Yan Zhang, Hong Xu, Shuai-hua Zhang, Jing Sun and Jin Wang

Journal of Molecular Structure, 2022, 1249, 131549
DOI: 10.1016/j.molstruc.2021.131549

Virtual Multicomponent Crystal Screening: Hydrogen Bonding Revisited

Soroush Ahmadi, Pradip Kumar Mondal, Yuanyi Wu, Weizhong Gong, Mahmoud Mirmehrabi and Sohrab Rohani

Crystal Growth & Design, 2021, 21, 5862
DOI: 10.1021/acs.cgd.1c00737

Mechanochemistry: A Green Approach in the Preparation of Pharmaceutical Cocrystals

Mizraín Solares-Briones, Guadalupe Coyote-Dotor, José C. Páez-Franco, Miriam R. Zermeño-Ortega, Carmen Myriam de la O Contreras, Daniel Canseco-González, Alcives Avila-Sorrosa, David Morales-Morales and Juan M. Germán-Acacio

Pharmaceutics, 2021, 13, 790
DOI: 10.3390/pharmaceutics13060790

Using Prenucleation Aggregation of Caffeine-Benzoic Acid as a Rapid Indication of Co-crystallization from Solutions

Yichun Shen, Aurora J. Cruz-Cabeza, Ossama Azzouz and Katharina Edkins

Mol. Pharmaceutics, 2023, 20, 1942
DOI: 10.1021/acs.molpharmaceut.2c00829

Evaluating experimental, knowledge-based and computational cocrystal screening methods to advance drug-drug cocrystal fixed-dose combination development

Alice Parkes, Ahmad Ziaee and Emmet O'Reilly

European Journal of Pharmaceutical Sciences, 2024, 203, 106931
DOI: 10.1016/j.ejps.2024.106931

Evaluating the Predictive Abilities of Protocols Based on Hydrogen-Bond Propensity, Molecular Complementarity, and Hydrogen-Bond Energy for Cocrystal Screening

Nandini Sarkar, Nina C. Gonnella, Mariusz Krawiec, Dongyue Xin and Christer B. Aakeröy

Crystal Growth & Design, 2020, 20, 7320
DOI: 10.1021/acs.cgd.0c00987

The Balance between Hydrogen Bonds, Halogen Bonds, and Chalcogen Bonds in the Crystal Structures of a Series of 1,3,4-Chalcogenadiazoles

Viraj De Silva, Boris B. Averkiev, Abhijeet S. Sinha and Christer B. Aakeröy

Molecules, 2021, 26, 4125
DOI: 10.3390/molecules26144125

Cocrystals and Drug–Drug Cocrystals of Anticancer Drugs: A Perception towards Screening Techniques, Preparation, and Enhancement of Drug Properties

Divya Dhatri Kara and Mahalaxmi Rathnanand

Crystals, 2022, 12, 1337
DOI: 10.3390/cryst12101337

Unravelling the Origin of Solvate Formation in the Anticancer Drug Trametinib: Insights from Crystal Structure Analysis and Computational Modeling

Ipsha Shruti, Mubarak Almehairbi, Zeinab M. Saeed, Tamador Alkhidir, Wesam A. Ali, Rampal Vishwakarma, Sharmarke Mohamed and Deepak Chopra

Crystal Growth & Design, 2022, 22, 5861
DOI: 10.1021/acs.cgd.2c00344

Experimental and Computational Investigation of Benperidol and Droperidol Solid Solutions in Different Crystal Structures

Kristaps Saršu̅ns and Agris Be̅rziņš

Crystal Growth & Design, 2023, 23, 1133
DOI: 10.1021/acs.cgd.2c01269

Hydrogen-Bonding Trends in a Bithiophene with 3- and/or 4-Pyridyl Substituents

Alison M. Costello, Rebekah Duke, Stephanie Sorensen, Nadeesha L. Kothalawala, Moses Ogbaje, Nandini Sarkar, Doo Young Kim, Chad Risko, Sean R. Parkin and Aron J. Huckaba

ACS Omega, 2023, 8, 24485
DOI: 10.1021/acsomega.3c02423

On the Road to Cocrystal Prediction: A Screening Study for the Validation of In Silico Methods

Amy Sarjeant, Heba Abourahma, Stephen Thomas, Cameron Cook and Zhiwei Yin

Crystal Growth & Design, 2024, 24, 5486
DOI: 10.1021/acs.cgd.4c00220

Sumatriptan Succinate Hemi(Ethanol Solvate)

Petr A. Buikin, Anna V. Vologzhanina and Alexander A. Korlyukov

Molbank, 2024, 2024, M1766
DOI: 10.3390/M1766

Cocrystallization and Thermal Behaviors of the Micropollutants Gemfibrozil, Aceclofenac, and Bisphenol A

Qixuan Zheng, Daniel K. Unruh and Kristin M. Hutchins

Crystal Growth & Design, 2022, 22, 2208
DOI: 10.1021/acs.cgd.1c01291

Cocrystal Engineering-Based Strategies for Enhancing the Permeability of Poorly Permeable APIs

Maan Singh, Mayuri P. Sawarkar, Madhukiran R. Dhondale, Dolores R. Serrano, Ashish Kumar Agrawal and Dinesh Kumar

Crystal Growth & Design, 2025, 25, 7852
DOI: 10.1021/acs.cgd.5c00755

Structural Study of Hydrogen-Bond Driven Cocrystallization of Pyridyl-Bithiophene Based Compounds

Nandini Sarkar, Sean Parkin and Aron J. Huckaba

Crystal Growth & Design, 2021, 21, 4337
DOI: 10.1021/acs.cgd.1c00234

Structural and Energetic Aspects of Entacapone-Theophylline-Water Cocrystal

Anna Karagianni, Julian Quodbach, Oliver Weingart, Anastasia Tsiaxerli, Vasiliki Katsanou, Vera Vasylyeva, Christoph Janiak and Kyriakos Kachrimanis

Solids, 2022, 3, 66
DOI: 10.3390/solids3010006

Recent Advances in Co-Former Screening and Formation Prediction of Multicomponent Solid Forms of Low Molecular Weight Drugs

Yuehua Deng, Shiyuan Liu, Yanbin Jiang, Inês C. B. Martins and Thomas Rades

Pharmaceutics, 2023, 15, 2174
DOI: 10.3390/pharmaceutics15092174

Crystal Structures of Antiarrhythmic Drug Disopyramide and Its Salt with Phthalic Acid

Majid Ismail Tamboli, Yushi Okamoto, Yohei Utsumi, Takayuki Furuishi, Siran Wang, Daiki Umeda, Okky Dwichandra Putra, Kaori Fukuzawa, Hidehiro Uekusa and Etsuo Yonemochi

Crystals, 2021, 11, 379
DOI: 10.3390/cryst11040379