Understanding Filter Pattern Collections with SMARTScompare
8. Juni 2018
Understanding Filter Pattern Collections with SMARTScompare
At the Noordwijkerhout ICCS conference, we presented one of our most recent developments, SMARTScompare. With an endeavor started about eight years ago, we now have a tool in hand able to calculate the relationship between SMARTS patterns. SMARTS is the quasi-standard for describing filter collections, used for example to exclude unwanted compounds from screening collections. Due to the language complexity, even experts have problems in reading and interpreting SMARTS patterns by eye. In 2011-2015 we developed three tools supporting scientists in this task: A pattern visualizer, an interactive editor, and a pattern miner which is able to automatically create pattern separating compound sets. All three of them are integrated in our interactive SMARTSeditor which is part of the NAOMI ChemBio Suite software collection. SMARTScompare is the next tool in row able to automatically detect relationships between two patterns. In this way, pattern can be ordered by generality and similarity. This is the first time that large filter collections from pharma companies can be compared and analyzed to understand the commonalities and differences. A paper and a stand-alone tool is on its way, with the conference we added SMARTScompare to our SMARTSview server to give a sneak preview.