SMARTSminer

Overview

SMARTSminer was developed to generate SMARTS patterns that distinguish molecules from two different sets. It can, for example, create SMARTS patterns that match active molecules of a target of interest but do not match inactive molecules. Besides screening, the SMARTSminer technology can also provide valuable insights into typical patterns of frequent hitters or elucidate differences between sets of molecules binding to different target types.

Users can upload two molecule sets and define the positive (percentage of active molecules to be matched) and negative (percentage of inactive molecules that can be matched) support. They will obtain a list of suitable discriminative SMARTS patterns scored according to their discrimination score.

Software Availability

We are offering SMARTSminer as part of our SMARTSplus web service. Please visit https://smarts.plus, go to Create, and upload your molecule sets (positive and negative sets).

SMARTSminer is freely available for non-commercial and academic users for Linux, macOS, and Windows as part of SMARTSeditor of our NAOMI ChemBio Suite. To download SMARTSeditor, 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 SMARTSeditor. All feedback (software.zbh(at)uni-hamburg.de) is highly appreciated.

References

Bietz, S.; Schomburg, K. T.; Hilbig, M.; Rarey, M. Discriminative Chemical Patterns: Automatic and Interactive Design. J Chem Inf Model 2015, 55 (8), 1535-1546. DOI: https://doi.org/10.1021/acs.jcim.5b00323