Cited by Crystal Structure and Topological Features of Two New Indene Derivatives

Optimizing Link Prediction for the CSD Cocrystal Network: A Demonstration Using Praziquantel DOI

Tom E. de Vries,

Evi van Eert,

Lucas Weevers

et al.

Crystal Growth & Design, Journal Year: 2024, Volume and Issue: 24(12), P. 5200 - 5210

Published: June 3, 2024

The physicochemical properties of chemical compounds can be altered and optimized by cocrystallization with a suitable coformer. However, discovering coformers is difficult expensive process. Link prediction one the several techniques developed to predict new computationally. uses network known extracted from, e.g., Cambridge Structural Database (CSD) cocrystals. We have investigated link methods were able improve performance these using scoring function called "multi-steps resource allocation". Further improvements obtained examining local structure remove imperfections an algorithm previously designed us bipartise network, thus removing on global scale. By repeatedly predicting synthesizing cocrystals adding them more cocrystals, we obtain better predictions, but saturation eventually leads diminishing returns. demonstrate this for praziquantel (PZQ), drug used treat schistosomiasis. discovered 11 compound, which racemic conglomerate that could medical efficacy PZQ, present 6 cocrystal structures.

Language: Английский

Citations

Pushing the Frontiers: Artificial Intelligence (AI)‐Guided Programmable Concepts in Binary Self‐Assembly of Colloidal Nanoparticles DOI

Cancan Li, Lindong Ma, Zhenjie Xue

et al.

Advanced Science, Journal Year: 2025, Volume and Issue: unknown

Published: April 26, 2025

Abstract Colloidal nanoparticle self‐assembly is a key area in nanomaterials science, renowned for its ability to design metamaterials with tailored functionalities through bottom‐up approach. Over the past three decades, advancements synthesis and assembly control methods have propelled transition from single‐component binary assemblies. While has been recognized as significant concept materials design, potential intelligent customized often overlooked. It argued that future trend of nanocrystalline superlattices (BNLSs) can be analogous ‘0s’ ‘1s’ computer programming, customizing their precise these basic units could significantly expand application scope. This review briefly recaps developmental trajectory assembly, tracing evolution simple assemblies complex co‐assemblies unique property changes they induce. Of particular significance, this explores prospects co‐assembly, viewed lens ‘AI‐guided programmable assembly’. Such an approach shift paradigm passive active, leading creation new disruptive properties driving profound across multiple high‐tech fields.

Language: Английский

Citations

N-1,3-thiazole-2-ylacetamide: An Efficient Novel Cocrystal Former with Carboxylic Acids DOI

Vidyarani,

A.H. Udaya Kumar,

Mahesha Mahesha

et al.

Journal of Molecular Structure, Journal Year: 2025, Volume and Issue: unknown, P. 142706 - 142706

Published: May 1, 2025

Language: Английский

Citations

Crystal Structure and Hierarchical Complexity of Two Indene Derivatives DOI

A. M. Banaru,

V. E. Kireev,

В.А. Батаев

et al.

Journal of Structural Chemistry, Journal Year: 2025, Volume and Issue: 66(5), P. 982 - 997

Published: May 1, 2025

Language: Английский

Citations

Polymer Chirality Modulates Phase Transitions at Liquid–Liquid Interfaces DOI

Xiaotong Chen, Chen Ge, Weichao Shi

et al.

Macromolecules, Journal Year: 2024, Volume and Issue: unknown

Published: Sept. 15, 2024

Language: Английский

Citations

Crystal Structure and Topological Features of Two New Indene Derivatives DOI

V. E. Kireev,

A. M. Banaru,

В.А. Батаев

et al.

Journal of Structural Chemistry, Journal Year: 2024, Volume and Issue: 65(10), P. 2029 - 2040

Published: Oct. 1, 2024

Language: Английский

Citations