Further to yesterday’s post about making model resources for COVID-19 available online, the resource page now shows the reaction transforms used to propose potential new candidates, as well as atom highlighting for applied Bayesian models. Continue reading →

Structure-activity datasets for small molecules targeting the global COVID-19 pandemic are starting to emerge. Some preliminary modelling and interactive tools based on one of these datasets is available at https://molmatinf.com/covid19. Continue reading →

The BioAssay Express project captures a lot of public bioassay data using public ontologies, and quite often these ontologies overlap with each other: this happens particularly often with the target concept. We needed to map common terms between the Drug Target Ontology and Uniprot (via the Protein Ontology) with a mapping file. The amount of data involved was a little too much to do manually, but not quite enough to justify writing a custom script. Because it had to be done exactly once, the task was an ideal use case for Excel. Continue reading →