Archive for the ‘maccs’ tag
The recent paper by Wang and Bajorath is an interesting approach to identifying the important bits in a fingerprint, with respect to a dataset.
Their discussion focuses on the structural key type fingerprints (such as MACCS and the BCI fingerprints) and the problem they are trying to address is the fact that certain structural features may be more important for similarity searching than others. This is also related to the fact that molecular complexity (i.e., the number of structural features) can lead to bias in similarity calculations . Given a dataset, an easy way to identify the important bits is the so called consensus approach [2, 3]- basically find out which bit positions are set to 1 for all (or a specified fraction) of the dataset. While useful, this can be misled if the target dataset has many molecules with a large number of structural features (so that many bits in the fingerprint will be set to 1).