Fingerprint circular

Circular fingerprints with Sybyl mol2 atom typing. An individual fingerprint is calculated for each atom in the molecule, considering those atoms up to two bonds from the central atom (level 2). The molecular fingerprint consists of the individual atom fingerprints of all the heavy atoms in the structure. (Adapted from ref. 132.)... 

The (logical AND) operator and the (logical NOT) operator are used along with a nonstandard SQL function nbits set. This function and other related similarity functions are contained in the Appendix. The suitability of fragment keys, path-based or circular fingerprints, for any particular purpose is the subject of ongoing research.6... 

FIGURE 5.5 Structures of methotrexate (a) and the WABE variants most similar (b) and most dissimilar (c) by circular fingerprints when there are three WABE changes. Structure (c) appears very different because circular fingerprints are particularly sensitive to changes in linkers (C —> N) and rings (N —> N+ in the pteridine ring). For color details, please see color plate section. 

Circular fingerprints appear most sensitive to small numbers of changes, while at the same time maintaining similarity despite noncore, peripheral changes. 

Glen RC, Bender A, Arnby CH, Carlsson L, Boyer S, Smith J (2006) Circular fingerprints flexible molecular descriptors with applications from physical chemistry to ADME. IDrugs... 

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