Solid form informatics is the use of knowledge-based techniques to evaluate and analyse structures, as well as to predict properties. Identifying solid forms of drugs with suitable physiochemical properties and reducing the late-stage appearance of additional drug forms are very attractive financial prospects for the pharmaceutical industry.
In this CrystEngComm advance article, Peter Galek and colleagues at the Cambridge Crystallographic Data Centre use a series of tools available in the Cambridge Structural Database System to analyse the 500,000th structure, deposited by Sridhar and Ravikumar (CSD Reference Code: EFEMUX01). Lamotrigine is an approved drug (marketed in the US as Lamictal) for the treatment of bipolar disorder, with considerable anticonvulsant activity.
By using a comprehensive series of molecular, intermolecular and supramolecular analyses, methylparaben is identified as the optimal candidate from five pharmaceutically acceptable co-formers for lamotrigine. This correlates well with experimental data previously published by Miranda Cheney and colleagues, confirming the team’s prioritisation of potential conformer candidates for lamotrigine through detailed assessment of shape complementarity and hydrogen bond propensity.
Read the full article to find out more…
One in half a million: a solid form informatics study of a pharmaceutical crystal structure
Peter T. A. Galek, Elna Pidcock, Peter A. Wood, Ian J. Bruno and Colin R. Groom
CrystEngComm, 2012, Advance Article
DOI: 10.1039/C2CE06362J
