VenomKB v2.0: A knowledge repository for computational toxinology

Motivation Venom peptides comprise one of the richest sources of bioactive compounds available for drug discovery. However, venom data and knowledge are fragmentary and poorly structured, and fail to capitalize on the important characteristics of venoms that make them so interesting to the biomedical community. Results We present VenomKB v2.0, a new open-access resource for knowledge representation and retrieval of venom bioactivities, sequences, structures, and classifications. VenomKB provides a complete infrastructure for computational toxinology, with a focus on drug discovery and effects that venoms have on the human body. VenomKB is accompanied by a suite of tools for programmatic access, and, in this article, we highlight scenarios demonstrating its usefulness and novel contributions to toxinology, pharmacology, and informatics. Availability VenomKB can be accessed online at http://venomkb.org/ , and the code can be found at https://github.com/tatonetti-lab/venomkb/ . All code and data are available under open-source and open-access licenses.