Estrada, Ernesto published the artcileAutomatic extraction of structural alerts for predicting chromosome aberrations of organic compounds, COA of Formula: C8H19NO, the publication is Journal of Molecular Graphics & Modelling (2006), 25(3), 275-288, database is CAplus and MEDLINE.
We use the topol. sub-structural mol. design (TOPS-MODE) approach to formulate structural alert rules for chromosome aberration (CA) of organic compounds First, a classification model was developed to group chems. as active/inactive respect to CA. A procedure for extracting structural information from orthogonalized TOPS-MODE descriptors was then implemented. The contributions of bonds to CA in all the mols. studied were then generated using the orthogonalized classification model. Using this information we propose 22 structural alert rules which are ready to be implemented in expert systems for the automatic prediction of CA. They include, among others, structural alerts for N-nitroso compounds (ureas, urethanes, guanidines, triazines), nitro compounds (aromatic and heteroaromatic), alkyl esters or phosphoric acids, alkyl methanesulfonates, sulfonic acids and sulfonamides, epoxides, aromatic amines, azaphenanthrene hydrocarbons, etc. The chemico-biol. anal. of some of the structural alerts found is also carried out showing the potential of TOPS-MODE as a knowledge generator.
Journal of Molecular Graphics & Modelling published new progress about 4543-95-7. 4543-95-7 belongs to alcohols-buliding-blocks, auxiliary class Amine,Aliphatic hydrocarbon chain,Alcohol, name is 4-(Butylamino)butan-1-ol, and the molecular formula is C8H19NO, COA of Formula: C8H19NO.
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