Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/94965
Type: Artigo de evento
Title: Structure-carcinogenic Activity Relationship Studies Of Polycyclic Aromatic Hydrocarbons (pahs) With Pattern-recognition Methods
Author: Vendrame R.
Braga R.S.
Takahata Y.
Galvao D.S.
Abstract: Recently a new methodology to identify the carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) was proposed. This methodology named electronic indices methodology (EIM) is based on the use of local density of states (LDOS) calculations. In this work we perform a comparative study of this methodology with principal component analysis (PCA) and artificial neural networks (ANN). All the physicochemical descriptors were calculated from the molecular eigenstates/spectra obtained through the well-known semi-empirical method parametric method 3 (PM3). PCA and ANN results show that EIM descriptors are relevant to identify the carcinogenic activity of methylated and non-methylated PAHs. Also, we show that the combined use of these distinct methodologies can be an efficient and powerful tool in the structure-activity studies of PAHs or other organic compounds. We have studied 81 methylated and non-methylated PAHs, and our study shows that with the use of these methods it is possible to predict correctly the PAHs' carcinogenic activity with high accuracy (∼80%). © 2001 Elsevier Science B.V.
Editor: 
Rights: fechado
Identifier DOI: 10.1016/S0166-1280(00)00795-8
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0035918042&partnerID=40&md5=71c2d514c82224590cfcb44d69cb9d61
Date Issue: 2001
Appears in Collections:Unicamp - Artigos e Outros Documentos

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