Get more from your proprietary data. By curating and managing your structural data, you can extract more knowledge and value from it.
We can curate your proprietary structural data, whether it’s experimental crystallography data or predicted crystal structures, to make it easily findable, accessible, interoperable and reusable in line with FAIR data principles. This allows you to quickly search, use, and re-use the results you already have to inform future work.
Have advanced analyses performed on your targets or structures of interest. From protein–ligand docking, to solid form and polymorph analysis, we can perform assessments on public or proprietary data as required.
Services here range from rapid reports on a single structure in just a few days, to bespoke ongoing partnerships.
Let us create customized scripts or workflows to automatically process, analyse and report on your structural chemistry data. Get repeatable results, following your exact protocol.
Automating stages of your molecular analyses in this way ensures absolute repeatability, and reduces the manual burden on your team, so you can focus on what’s important.
Custom scripts and workflows are suitable to;
- Prepare ligands before docking
- Assess crystal structures for polymorphism
- Evaluate pocket druggability or compare binding sites across proteins
- Any other in silico molecular design or analysis tasks
We can provide bespoke training sessions to your team, in-person or virtually, to cover any topics required within computational molecular discovery, design and analysis. If you’re building a new team, or simply want to refresh your knowledge, we can tailor a programme to suit you.
What Our Customers Say
MSD Merck & Co
“The use of the Cambridge Structural Database (CSD) and of the CCDC software to analyse the data provided an invaluable resource to enable an understanding of the applicability of CSP for predicting solvate formation of drug candidates.”
Dr Luca Iuzzolino, Senior Scientist in Computational Chemistry
Roche Pharmaceutical Research
“The breadth and depth of CSD data is enormous today. It covers a lot of space of interest to medicinal chemistry. Plus, you know that every structure you see has been derived from experiment. This leads to very high confidence in predictions based on CSD data, whether you predict a conformation or piece together a new structure from components.”
Dr Martin Stahl, Head of Lead Discovery
The University of Durham
“With its software development and the Cambridge Structural Database, CCDC has stretched structural chemistry and biology to its limits.
The CSD with its innovative mining tools has become the most valuable information resource for crystallographers, crystal growers and crystal engineers, always sitting at the heart of what we do.”
Dr Aurora Cruz-Cabeza