What information does ChEMBL contain?
- two-dimensional structures;
- calculated molecular properties (e.g. logP, molecular weight, Lipinski ‘Rule of Five’ parameters);
- bioactivity data (such as binding constants and pharmacokinetics).
The bioactivity data is tagged to show links between molecular targets and published assays, with a set of varying confidence levels. The database holds manually extracted and curated structure—activity relationship (SAR) data from the primary medicinal chemistry and pharmacology literature. Additional data on the progress of clinical candidate compounds is also integrated into ChEMBL.
The SARfari databases
Protein kinases are often regulators of cell signalling and are therefore key candidates for drug discovery research. Kinase SARfari contains a reference alignment of each protein kinase family, three-dimensional structures, bound ligand conformations and binding sites.
GPCRs are transmembrane receptors implicated in many diseases, including inflammation and neurotransmission. GPCR SARfari is an integrated chemogenomics workbench focussed on GPCRs. The system incorporates and links GPCR sequence, structure, compounds and screening data.
ADME SARfari enables you, amongst other things, to predict likely ADME targets for an input molecule and find ADME targets similar to an inputted FASTA sequence.
All the SARfaris contain SAR data and clinical candidate data extracted directly from ChEMBL.