MONA 2: A Light Cheminformatics Platform for Interactive Compound Library Processing

Because
of the availability of large compound collections on the Web, elementary
cheminformatics tasks such as chemical library browsing, analyzing,
filtering, or unifying have become widespread in the life science
community. Furthermore, the high performance of desktop hardware allows
an interactive, problem-driven approach to these tasks, avoiding rigid
processing scripts and workflows. Here, we present MONA 2, which is
the second major release of our cheminformatics desktop application
addressing this need. Using MONA requires neither complex database
setups nor expert knowledge of cheminformatics. A new molecular set
concept purely based on structural entities rather than individual
compounds has allowed the development of an intuitive user interface.
Based on a chemically precise, high-performance software library,
typical tasks on chemical libraries with up to one million compounds
can be performed mostly interactively. This paper describes the functionality
of MONA, its fundamental concepts, and a collection of application
scenarios ranging from file conversion, compound library curation,
and management to the post-processing of large-scale experiments.