Publications

If you find this software useful please cite the following articles:

• BitBIRCH: efficient clustering of large molecular libraries:

  https://doi.org/10.1039/D5DD00030K

• BitBIRCH Clustering Refinement Strategies:

  https://doi.org/10.1021/acs.jcim.5c00627

• BitBIRCH-Lean:

  COMING SOON

BitBIRCH-Lean relies on the iSIM “instant average similarity” framework. The relevant iSIM publications are:

• iSIM: instant similarity

  https://pubs.rsc.org/en/content/articlelanding/2024/dd/d4dd00041b

• Extended similarity indices: Part I

  https://doi.org/10.1186/s13321-021-00505-3

• Extended similarity indices: Part II

  https://doi.org/10.1186/s13321-021-00504-4

The BIRCH algorithm was originally proposed in 1997 by Zhang et al. in BIRCH: A new data clustering algorithm and its applications https://doi.org/10.1023/A:1009783824328.