[HTML][HTML] Coupling complementary strategy to flexible graph neural network for quick discovery of coformer in diverse co-crystal materials
Y Jiang, Z Yang, J Guo, H Li, Y Liu, Y Guo, M Li… - Nature …, 2021 - nature.com
Cocrystal engineering have been widely applied in pharmaceutical, chemistry and material
fields. However, how to effectively choose coformer has been a challenging task on …
fields. However, how to effectively choose coformer has been a challenging task on …
In silico co-crystal design: assessment of the latest advances
C von Essen, D Luedeker - Drug Discovery Today, 2023 - Elsevier
Pharmaceutical co-crystals represent a growing class of crystal forms in the context of
pharmaceutical science. They are attractive to pharmaceutical scientists because they …
pharmaceutical science. They are attractive to pharmaceutical scientists because they …
Cocrystal virtual screening based on the XGBoost machine learning model
D Yang, L Wang, P Yuan, Q An, B Su, M Yu… - Chinese Chemical …, 2023 - Elsevier
Co-crystal formation can improve the physicochemical properties of a compound, thus
enhancing its druggability. Therefore, artificial intelligence-based co-crystal virtual screening …
enhancing its druggability. Therefore, artificial intelligence-based co-crystal virtual screening …
[HTML][HTML] Cocrystal prediction using machine learning models and descriptors
ME Mswahili, MJ Lee, GL Martin, J Kim, P Kim… - Applied Sciences, 2021 - mdpi.com
Cocrystals are of much interest in industrial application as well as academic research, and
screening of suitable coformers for active pharmaceutical ingredients is the most crucial and …
screening of suitable coformers for active pharmaceutical ingredients is the most crucial and …
Redefining the term of “cocrystal” and broadening its intention
C Zhang, Y Xiong, F Jiao, M Wang, H Li - Crystal Growth & Design, 2019 - ACS Publications
“Cocrystal” is currently an increasingly popular term in the crystal community, as it has
already been verified that the cocrystallization to form new crystals can serve as a promising …
already been verified that the cocrystallization to form new crystals can serve as a promising …
Virtual coformer screening by crystal structure predictions: Crucial role of crystallinity in pharmaceutical cocrystallization
G Sun, Y Jin, S Li, Z Yang, B Shi, C Chang… - The Journal of …, 2020 - ACS Publications
One of the most popular strategies of the optimization of drug properties in the
pharmaceutical industry appears to be a solid form changing into a cocrystalline form. A …
pharmaceutical industry appears to be a solid form changing into a cocrystalline form. A …
Comparing and quantifying the efficiency of cocrystal screening methods for Praziquantel
MD Charpentier, JJ Devogelaer, A Tijink… - Crystal Growth & …, 2022 - ACS Publications
Pharmaceutical cocrystals are highly interesting due to their effect on physicochemical
properties and their role in separation technologies, particularly for chiral molecules …
properties and their role in separation technologies, particularly for chiral molecules …
Structure-based synthesizability prediction of crystals using partially supervised learning
Predicting the synthesizability of inorganic materials is one of the major challenges in
accelerated material discovery. A widely employed approximate approach is to consider the …
accelerated material discovery. A widely employed approximate approach is to consider the …
Enhancing the stability of active pharmaceutical ingredients by the cocrystal strategy
L Liu, JR Wang, X Mei - CrystEngComm, 2022 - pubs.rsc.org
Cocrystallization has been recognized as one of the most successful approaches to address
the stability problems of active pharmaceutical ingredients (APIs) in the past few decades …
the stability problems of active pharmaceutical ingredients (APIs) in the past few decades …
[HTML][HTML] Predicting synthesizability of crystalline materials via deep learning
A Davariashtiyani, Z Kadkhodaie… - Communications …, 2021 - nature.com
Predicting the synthesizability of hypothetical crystals is challenging because of the wide
range of parameters that govern materials synthesis. Yet, exploring the exponentially large …
range of parameters that govern materials synthesis. Yet, exploring the exponentially large …