Artificial Neural Networks and Linear Discriminant Analysis: A Valuable Combination in the Selection of New Antibacterial Compounds was written by Murcia-Soler, Miguel;Perez-Gimenez, Facundo;Garcia-March, Francisco J.;Salabert-Salvador, Ma Teresa;Diaz-Villanueva, Wladimiro;Castro-Bleda, Maria Jose;Villanueva-Pareja, Angel. And the article was included in Journal of Chemical Information and Computer Sciences in 2004.Formula: C17H15NO5 The following contents are mentioned in the article:
A set of topol. descriptors has been used to discriminate between antibacterial and nonantibacterial drugs. Topol. descriptors are simple integers calculated from the mol. structure represented in SMILES format. The methods used for antibacterial activity discrimination were linear discriminant anal. (LDA) and artificial neural networks of a multilayer perceptron (MLP) type. The following plot frequency distribution diagrams were used: a function of the number of drugs within a value interval of the discriminant function and the output value of the neural network vs. these values. Pharmacol. distribution diagrams (PDD) were used as a visualizing technique for the identification of antibacterial agents. The results confirmed the discriminative capacity of the topol. descriptors proposed. The combined use of LDA and MLP in the guided search and the selection of new structures with theor. antibacterial activity proved highly effective, as shown by the in vitro activity and toxicity assays conducted. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Formula: C17H15NO5).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits, including apples, durians, pears, bananas, pineapples, and strawberries. Liquid esters of low volatility serve as softening agents for resins and plastics. Esters also include many industrially important polymers. Polymethyl methacrylate is a glass substitute sold under the names Lucite and Plexiglas; polyethylene terephthalate is used as a film (Mylar) and as textile fibres sold as Terylene, Fortrel, and Dacron.Formula: C17H15NO5
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