By Austin Cory Bart (email@example.com) Version 1, created 11/2/2015 Tags: drugs, drug, drugbank, chemistry, biology, biochemistry, proteins
The DrugBank database is a unique bioinformatics and cheminformatics resource that combines detailed drug (i.e. chemical, pharmacological and pharmaceutical) data with comprehensive drug target (i.e. sequence, structure, and pathway) information. Unknown values are coded as zero.
Wishart DS, Knox C, Guo AC, Shrivastava S, Hassanali M, Stothard P, Chang Z, Woolsey J. DrugBank: a comprehensive resource for in silico drug discovery and exploration. Nucleic Acids Res. 2006 Jan 1;34(Database issue):D668-72. 16381955
Can be one or more of "approved", "vet approved", "nutraceutical", "illicit", "withdrawn", "investigational", and "experimental".
The IUPAC International Chemical Identifier (InChI) is a textual identifier for chemical substances, designed to provide a standard and human-readable way to encode molecular information and to facilitate the search for such information in databases and on the web. Initially developed by IUPAC and NIST from 2000 to 2005, the format and algorithms are non-proprietary. If not available, it is coded as an empty string. More information is available here.
Additionally, some of the functions can return a sample of the Big Data using an extra argument. If you use this sampled Big Data, it may be much faster. When you are sure your code is correct, you can remove the argument to use the full dataset.
importdrug_bank# These may be slow!list_of_drug=drug_bank.get_drugs(test=True)
Returns data about all the drugs in the database.
Optional argument to control whether ALL or SOME of the data is returned for this function. This makes it much easier to develop and test your code, only using a large (slow) amount of data when you are ready.