MONA - Interactive manipulation of molecule collections.

ABSTRACT: : Working with small-molecule datasets is a routine task for cheminformaticians and chemists. The analysis and comparison of vendor catalogues and the compilation of promising candidates as starting points for screening campaigns are but a few very common applications. The workflows applied for this purpose usually consist of multiple basic cheminformatics tasks such as checking for duplicates or filtering by physico-chemical properties. Pipelining tools allow to create and change such workflows without much effort, but usually do not support interventions once the pipeline has been started. In many contexts, however, the best suited workflow is not known in advance, thus making it necessary to take the results of the previous steps into consideration before proceeding.To support intuition

SUBMITTER: Hilbig M 

PROVIDER: S-EPMC3849754 | biostudies-literature | 2013 Aug

REPOSITORIES: biostudies-literature