Fingerprints binary structural

Bit-strings are sets of binary descriptors (—> vectorial descriptors) and are often used as —> fingerprints or —> structural keys to define —> substructure descriptors and perform quick data mining. 

A structural interaction fingerprint is a ID binary representation of the interaction patterns from a 3D protein-inhibitor complex. The fingerprint representation of the interaction patterns is compact and allows for rapid clustering and analysis of massive numbers of complexes. 

For similarity searching, all molecules are described by an appropriate binary descriptor (consisting of only zeros and ones). Such a binary fingerprint contains all structural information for a particular molecule and was applied at Aventis to identify new Kvl.5 inhibitors in the compound collection. 

A special case of cell-based methods is a diversity measure proposed for binary fingerprints. Unlike continuous descriptors, binary descriptors such as structural keys and hashed fingerprints can be compared using fast binary operations to give rapid estimates of molecular similarity, diversity, and complementarity. The most common example of a diversity measure applied to binary descriptors is the binary union (inclusive or ). This can be exploited in a number of different ways elegant examples can be found in the following references. ... 

Analysis of molecular similarity is based on the quantitative determination of the overlap between fingerprints of the query structure and all database members. As descriptors of a given molecule can be considered as a vector of real or binary attributes, most of the similarity measures are derived as vectorial distances. Tanimoto and Cosine coefficients are the most popular measures of similarity.Definitions of similarity metrics are collected in Table 3. 

Fingerprint An array of numbers (ni, m.) that numerically repre.senl.s a given structure as values of physicochemical nr structural descriptors. Commonly, tlic numbers are binary (0 or I). but they may also be counts (whole numbers) or values. 

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