The joys of travel (food) part 2: ChEMBL
Mashed potatoes, baked potatoes, chips, potato noodles, gnocchi, potato bake. Like beans, potatoes are an important ingredient in food the world over from Africa, to Latin America, South East Asia, North America, Australia and Europe.
Potato blight is caused by a fungus, Phytophthora infestans, and is a disease that affects potatoes in the wet season. Historically, potato blight (and the failure of potato crops) has led to the starvation of hundreds of thousands of people. It is still a major disease of potatoes to this day. A lot of research goes into finding small molecules with bioactivity against this fungus6.
Find all of the compounds with bioactivity against Phytophthora infestans in CHEMBL. What is the CHEMBLID of the largest compound (by molecular weight)?
ChEMBL is a database of bioactive drug-like small molecules, it contains 2-D structures, calculated properties (e.g. logP, Molecular Weight, Lipinski Parameters, etc.) and abstracted bioactivities (e.g. binding constants, pharmacology and ADMET data). The data is abstracted and curated from the primary scientific literature, and cover a significant fraction of the SAR and discovery of modern drugs. We attempt to normalise the bioactivities into a uniform set of end-points and units where possible, and also to tag the links between a molecular target and a published assay with a set of varying confidence levels. Additional data on clinical progress of compounds is being integrated into ChEMBL at the current time.
You can learn more about ChEMBL in our ChEMBL walkthrough: webinar.