ArticleActa crystallographica Section B, Structural science, crystal engineering and materials2016
Generation of crystal structures using known crystal structures as analogues.
Article in Acta crystallographica Section B, Structural science, crystal engineering and materials, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
6 citing papers in PubMed.
- Fast Molecular Crystal Structure Prediction Using Sampling by Analogy to Previously Predicted Landscapes.Journal of chemical theory and computation · 2026Article
- A benchmark study of force fields implemented in CSD software.Structural chemistry · 2026Article
- The seventh blind test of crystal structure prediction: structure generation methods.Acta crystallographica Section B, Structural science, crystal engineering and materials · 2024Article
- Fabrication of Functional bioMOF-100 Prototype as Drug Delivery System for Breast Cancer Therapy.Pharmaceutics · 2022Article
- Interplay between Polymorphism and Isostructurality in the 2-Fur- and 2-Thenaldehyde Semi- and Thiosemicarbazones.Molecules (Basel, Switzerland) · 2020Article
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7 authors.
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Abstract
This analysis attempts to answer the question of whether similar molecules crystallize in a similar manner. An analysis of structures in the Cambridge Structural Database shows that the answer is yes - sometimes they do, particularly for single-component structures. However, one does need to define what we mean by similar in both cases. Building on this observation we then demonstrate how this correlation between shape similarity and packing similarity can be used to generate potential lattices for molecules with no known crystal structure. Simple intermolecular interaction potentials can be used to minimize these potential lattices. Finally we discuss the many limitations of this approach.
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