Journal articles made easy: Predicting crystallinity of molecular materials


This article looks at predicting and controlling the crystallinity of molecular materials. It will help you understand the research the journal article is based on, and how to read and understand journal articles. The research article was originally published in our CrystEngComm journal. 


1.     Lommerse JPM, Motherwell WD, Ammon HL, et al. A test of crystal structure prediction of small organic molecules. Acta Crystallogr B. 2000;56(4):697–714. doi:10.1107/S0108768100004584.

2.     Motherwell WDS, Ammon HL, Dunitz JD, et al. Crystal structure prediction of small organic molecules: a second blind test. Acta Crystallogr B. 2002;58(4):647–661. doi:10.1107/S0108768102005669.

3.     Day GM, Motherwell WDS, Ammon HL, et al. A third blind test of crystal structure prediction. Acta Crystallogr B. 2005;61(5):511–27. doi:10.1107/S0108768105016563.

4.     Day GM, Cooper TG, Cruz-Cabeza AJ, et al. Significant progress in predicting the crystal structures of small organic molecules - a report on the fourth blind test. Acta Crystallogr B. 2009;65(Pt 2):107–25. doi:10.1107/S0108768109004066.

5.     Bardwell DA, Adjiman CS, Arnautova YA, et al. Towards crystal structure prediction of complex organic compounds - a report on the fifth blind test. Acta Crystallogr B. 2011;67(Pt 6):535–51. doi:10.1107/S0108768111042868.

6.     Pan Y, Jiang J, Wang R, Cao H, Cui Y. A novel QSPR model for prediction of lower flammability limits of organic compounds based on support vector machine. J Hazard Mater. 2009;168:962–9. doi:10.1016/j.jhazmat.2009.02.122.

7.     Louis B, Singh J, Shaik B, Agrawal VK, Khadikar P V. QSPR study on the estimation of solubility of drug-like organic compounds: a case of barbiturates. Chem Biol Drug Des. 2009;74(2):190–5. doi:10.1111/j.1747-0285.2009.00844.x.

8.     Xue CX, Zhang RS, Liu HX, Liu MC, Hu ZD, Fan BT. Support vector machines-based quantitative structure-property relationship for the prediction of heat capacity. J Chem Inf Comp Sci. 2004;44(4):1267–74. doi:10.1021/ci049934n.

9.     Varnek A, Kireeva N, Tetko I V, Baskin II, Solov’ev VP. Exhaustive QSPR studies of a large diverse set of ionic liquids: how accurately can we predict melting points? J Chem Inf Model. 2007;47(3):1111–22. doi:10.1021/ci600493x.

10.    Rupp B, Wang J. Predictive models for protein crystallization. Methods. 2004;34(3):390–407. doi:10.1016/j.ymeth.2004.03.031.

11.    Irwin JJ, Shoichet BK. ZINC - a free database of commercially available compounds for virtual screening. J Chem Inf Model. 2005;45(1):177–82. doi:10.1021/ci049714+.

12.    Allen FH. The Cambridge Structural Database: a quarter of a million crystal structures and rising. Acta Crystallogr B. 2002;58(3):380–388. doi:10.1107/S0108768102003890.

13.    Lipinski CA, Lombardo F, Dominy BW, Feeney PJ. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev. 1997;23(1-3):3–25.

14.    Lipinski CA. Lead- and drug-like compounds: the rule-of-five revolution. Drug Discov Today Technol. 2004;1(4):337–341. doi:10.1016/j.ddtec.2004.11.007.

15.    Landrum G. RDKit: Open-source cheminformatics. Available at:

16.    Kier L. Molecular Connectivity In Chemistry And Drug Research.; 1977:50–60. 


Journal articles made easy are journal articles from a range of Royal Society of Chemistry journals that have been re-written into a standard, accessible format. They contain links to the associated Chemistry World article, ChemSpider entries, related journal articles, books and Learn Chemistry resources such as videos of techniques, and resources on theory and activities. They should facilitate students understanding of scientific journal articles and how to extract and interpret the information in them.