In the past decade, more and more data sets of chemical compounds became freely available, due to large chemical databases such as ChEMBL or PubChem as well as due to vendors which provide their catalogs electronically. This large amount of freely-available small molecule data sets opens the route for a large community of life-scientists, including small businesses and start-ups, to profit from this data wealth. For this purpose, easy-to-use but precise cheminformatics software tools are required to perform elementary tasks. These tasks can span from chemical library browsing to removal of duplicates and filtering by physicochemical properties which is often required previous to virtual screenings. Moreover, compound collections need to be compared and merged according to different annotations, e.g. to find all compounds which are in a vendor catalog and also listed in ChEMBL. We propose a new intuitive approach to interactively manipulate compound collections. Our software MONA [1] is able to rapidly perform different set operations on molecule sets, as well as filtering and visualizing large compound collections. Using the recent second release of MONA[2], arbitrary molecule properties can be added to the molecules and can be used for filtering, too. Furthermore, similarity clustering and structure depiction alignments strongly improve the visual comparison of molecules. With the help of MONA, standard processes on annotated molecule collections can easily be performed on a regular personal computer by scientists with occasional cheminformatics needs like they occur in biotechnology SMEs. We are going to present different application scenarios in order to demonstrate the utility of our approach. [1] Hilbig M. et al., MONA– Interactive manipulation of molecule collections. Journal of Cheminformatics 2013, 5:38. [2] Hilbig M. and Rarey M., MONA 2: A light Cheminformatics Platform for Interactive Compound Library Processing. J.Chem.Inf.Model 2015.

Interactive cheminformatics for occasional use in SMEs

251st National Meeting (2016)

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