Fingerprint Daylight unity

In addition to the commonly used MACCS structural fragment keys (MDL Information Systems, Inc., San Leandro CA) and Daylight or UNITY fingerprints (Daylight... 

A richer fingerprint description is provided by the Daylight [45, 46] or UNITY (Tripos Inc., St. Louis) fingerprints. These incorporate a much broader range of features, notably including connected bond path fragments up to seven bonds long. 

Daylight fingerprints (DF) Topol, pharmacophores (TP) Correlation vectors (CV) UNITY 2D screens (UF)... 

As it was previously shown that MACCS substructure keys outperform UNITY and Daylight 2D fingerprints [46], the IC93 database was investigated using an implementa-... 

The number of features combined in a vector-type representation is indicative of the dimensionality of the problem space. Low-dimensional representations, on the one hand, allow easy visualization but are most often not very discriminative. Highdimensional representations, on the other hand, such as those encoded in Daylight fingerprints [23], MACCS keys [24], or UNITY fingerprints [25], provide more detailed accounts on structural or chemical variations. However, this is achieved at the cost of visualization. Part of these high-dimensional representations describe specific local features of molecules, and because not all molecules in the data contain these features, gaps or zeros are introduced in the data representation. For certain data mining methods, this could be problematic. In many cases, dimensionality reduction procedures are applied to reduce the complexity of the representation. The reduction of the dimensionality is accomplished by means of 1) variable selection procedures, 2)... 

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