in silico medicinal chemistry.
“Man is a microcosm, or a little world, because he is an extract from all the stars and planets of the whole firmament, from the earth and the elements; and so he is their quintessence.” Philippus Aureolus Theophrastus Bombastus von Hohenheim, alias Paracelsus
This repository is dedicated to the study of compounds with establised or presumptive therapeutic properties.
Its primary authoritative data source is the US FDA Orange Book Products table
step#1: the OrangeBookDataCollection.R script loads the US FDA Orange Book Products table and returns a set (vector) of non-redundant ingredients. When invoked, the script downloads ~6MB amount of data to the local storage.
step#2: the NIH PubChem Compound DB is queried with the set of Orange Book Ingredient names. The PubChem compound CID attributes is retrieved.
step#3: curating the current set of ingredients.