Abstract：
:A data set of 389 compounds, active in the central nervous system (CNS) and divided into eight classes according to the receptor type, was extracted from the RBI database and analyzed by Self-Organizing Maps (SOM), also known as Kohonen Artificial Neural Networks. This method gives a 2D representation of the distribution of the compounds in the hyperspace derived from their molecular descriptors. As SOM belongs to the category of unsupervised techniques, it has to be combined with another method in order to generate classification models with predictive ability. The fuzzy clustering (FC) approach seems to be particularly suitable to delineate clusters in a rational way from SOM and to get an automatic objective map interpretation. Maps derived by SOM showed specific regions associated with a unique receptor type and zones in which two or more activity classes are nested. Then, the modeling ability of the proposed SOM/FC Hybrid System tools applied simultaneously to eight activity classes was validated after dividing the 389 compounds into a training set and a test set, including 259 and 130 molecules, respectively. The proper experimental activity class, among the eight possible ones, was predicted simultaneously and correctly for 81% of the test set compounds.
journal_name
Eur J Med Chemjournal_title
European journal of medicinal chemistryauthors
Pintore M,Taboureau O,Ros F,Chrétien JRdoi
10.1016/s0223-5234(01)01233-8subject
Has Abstractpub_date
2001-04-01 00:00:00pages
349-59issue
4eissn
0223-5234issn
1768-3254pii
S0223-5234(01)01233-8journal_volume
36pub_type
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