SMARTScompare

Overview

With SMARTScompare, we provide a tool 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 are challenged by reading and interpreting SMARTS patterns by eye. From 2011 to 2015, we developed three tools to support scientists in this endeavor: a pattern visualizer, an interactive editor, and a pattern miner which automatically creates a set of patterns separating compound sets. All three tools are integrated into our interactive SMARTSeditor, which is part of the NAOMI ChemBio Suite software collection. SMARTScompare is the next tool in row. It automatically detects relationships between two patterns. In this way, patterns can be distinguished by generality and similarity. For the first time, users can compare and analyze comprehensive filter collections from pharmaceutical companies to understand the commonalities and differences.

Software Availability

SMARTScompare is freely available for non-commercial and academic users for Linux, macOS, and Windows in the SMARTScompareViewer package as part of our NAOMI ChemBio Suite. To download SMARTScompareViewer, register at https://software.zbh.uni-hamburg.de. Non-academic users can get an evaluation license free of charge. Only minimal setup steps are required to run SMARTScompare. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Schmidt, R.; Ehmki, E. S. R.; Ohm, F.; Ehrlich, H. C.; Mashychev, A.; Rarey, M. Comparing Molecular Patterns Using the Example of SMARTS: Theory and Algorithms. J Chem Inf Model 2019, 59 (6), 2560-2571. DOI: https://doi.org/10.1021/acs.jcim.9b00250
Ehmki, E. S. R.; Schmidt, R.; Ohm, F.; Rarey, M. Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis. J Chem Inf Model 2019, 59 (6), 2572-2586. DOI: https://doi.org/10.1021/acs.jcim.9b00249