This page contains questions from the ChEMBL session and the responses provided.
How does ChEMBL create the chemical structure for each compound?
- ChEMBL curators draw each entry!
- Computational drawing methods exist, but they are not always accurate
- Not many journal provided structural information in published articles
- Curators report any errors found in articles back to the authors
- Whilst structures are checked, the method is not fool proof!
Can you enter a chemical structure and get out all the targets out?
- Yes. Search against name or drawn your own structure and search that.
What IDs do you accept for protein searching?
- UniProt ID, Short Names
- ChEMBL assigns a ChEMBL ID to each UniProt entry
Does ChEMBL only return targets that are proteins?
- No, there are data on cell-based assays as well
- You can search for compounds tested against cell lines as well as nucleic acids
Do you have a plan to cover patents as well in the database?
- Digital Sciences have recently transfered the SureChem patent system to EMBL-EBI. This will be publicly available as a resource called SureChEMBL http://www.ebi.ac.uk/surechembl.
- More details can be found here: http://www.ebi.ac.uk/about/news/press-releases/SureChEMBL. There are a number of things we need to do in the following months to complete the transition and we have many ideas on how to further develop it which can be found here: http://chembl.blogspot.co.uk/2013/12/surechembl-chemical-structure.html
How can you submit multiple searches to ChEMBL?
- Best to use web services via command line or to create a local installation of ChEMBL
- There are example of this in KNIME