Hashed fingerprints

Figure 2-65. This fingerprint was received by hashing, whereas only one part of all the substructures is specified in the illustration. The asterisk indicates the address of a collision in the bit string, generated by the algorithm.

Hashed fingerprints, structural keys 2D structure See Section 12.2... 

This scheme is introduced in [4, 8], and also used in [7]. It differs from the basic scheme in the preprocessing and hiding operations. A secure hash function is applied to the signature before embedding, in order to reduce its size. The locations of the embedded CLBs are also fingerprinted with the identity of the user in order to trace back the origin of mis-appropriation. Additional hiding operations are also put in. 

The problem can be addressed by taking a more flexible set of fragments resulting in the hashed fingerprints approach [176, 177]. Instead of checking the occurrence of individual fragments, all atom paths up to a certain length (five or seven in practice) are enumerated. Since there are too many different paths to reserve a bit for each, a... 

Linear representations are by far the most frequently used descriptor type. Apart from the already mentioned structural keys and hashed fingerprints, other types of information are stored. For example, the topological distance between pharmacophoric points can be stored [179, 180], auto- and cross-correlation vectors over 2-D or 3-D information can be created [185, 186], or so-called BCUT [187] values can be extracted from an eigenvalue analysis of the molecular adjacency matrix. 

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. ... 

Figure 1.8 Generation of hashed fingerprints. Each fragment leads to switching on of several bits. A bit with collisions is underlined and shown in bold.

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