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 all over the world 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.

Try solving the following challenge using ChEMBL. Give it a go yourself before looking at the solution at the bottom of this page. Turn the card if you need a hint!

Solution

Explore the following ChEMBL pages to find out how you can solve the above challenge.

  About ChEMBL

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 covers a significant fraction of the Structure-Activity Relationship (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 is the webinar A guide to exploring drug-like compounds and their biological targets using ChEMBL.