Clusters structural descriptors

The goal of differentiation, such as via clustering using descriptors derived from chemical structures, is to produce an end result as dose as possible to the result that... 

Martin s much-cited comparison of clustering methods and structural descriptors for compound selection (28). 

Matter [58] has also validated a range of 2-D and 3-D structural descriptors on their ability to predict biological activity and on their ability to sample structurally and biologically diverse datasets effectively. The compound selection techniques used were maximum dissimilarity and clustering. Their results also showed the 2-D fingerprint-based descriptors to be the most effective in selecting representative subsets of bioactive compounds. 

McGregor MJ, Pallai PV, Clustering of large databases of compounds Using the MDL keys as structural descriptors, J. Chem. Inf. Comput. Sci., 37 443-448, 1997. 

Jarvis-Patrick clustering has also been used to support QSAR analysis in a system developed at the European Communities Joint Research Center. " ° The EINECS (European Inventory of Existing Chemical Substances) database contains more than 100,000 compounds and has been clustered using 2D structural descriptors. That database also has associated physicochemical properties and activities, but the data is very sparse. Jarvis-Patrick clustering was used to extract clusters containing sufficient compounds with measured data for an attempt to be made to estimate the properties of members of the cluster lacking the data. For a few clusters, it was used to develop reasonable QSAR models. 

Brown, R.D. and Martin, Y.C. (1998). An Evaluation of Structural Descriptors and Clustering Methods for Use in Diversity Selection. SAR QSAR Environ.Res., 8, 23-39. 

McGregor, M.J. and Pallai, P.V. (1997). Clustering of Large Databases of Compounds Using the MDL Keys as Structural Descriptors. J.Chem.Inf.Comput.Sci., 37,443-448. 

Nakayama, S., Shigezumi, S. and Yoshida, M. (1988). Method for Clustering Proteins by Use of All Possible Pairs of Amino Acids as Structural Descriptors. J.Chem.Inf.Comput.Sci, 28, 72-78. 

Diversity The unrelatcdncss" of a set of. for example, building blocks or numbers of a combinatorial library. Measured using physicochemical or structural descriptors, a. set with high diversity. spans a larger fraction of "chemical space." Cluster analysis is one technique used to quantify diversity. 

IR-6.2.3.1 Stoichiometric names IR-6.2.3.2 Structural descriptor names IR-6.2.3.3 Systematic numbering of polyhedral clusters IR-6.2.3.4 Systematic naming giving hydrogen atom distribution IR-6.2.4 Heteronuclear parent hydrides... 

The Hbrary can easily be reused every time educts of this chemical class are needed. The entire educt Hbrary is stored as a database, including structures, descriptors, mapping coordinates, cluster memberships, etc., and availabiHty information such as suppHer or price. The chemist can retrieve optimized subsets of different sizes from this database. 

Developed using 4836 compounds from the CMC database, DLI is defined in terms of 25 structural descriptors defining the —> chemical space and based on the idea that drug-like compounds cluster into a certain region of this chemical space [Xu and Stevenson, 2000]. 

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