Graphics with Biological Data

Fig. 10.6. Sensitivity of Rcelp to chloromethyl ketones and peptidyl (acyloxy)methyl ketones. Reporters based orr Ras (A) arrd a-factor (B) arrd were used to measure the impact of TPCK, TLCK, Phe-Lys AOMK (FKBK), and Phe-Ala AOMK (FABK) on the activity of yeast Rcelp as measured through fluorescence output (A) or a biological readout assay (B) DMSO is the solvent control. A schematic for each assay is shown on the left of the panel, and a graphical representation of data collected with the assay is shown on the right. Numbers on top of each bar in the graph reflect the percent activity observed relative to the DMSO-treated control. ABZ is aminobenzoic acid DNP is dinitrophenol. Data is reproduced in part with permission from Ref. [74].

Several recent general papers on the properties of quinoxaline N-oxides have reported studies on the crystal structures of quinoxaline 1,4-dioxide,380 its 2,3-dimethyl derivative,380 ethyl 7-chloro-3-methyl-2-quinoxalinecarboxylate 1,4-dioxide,40 and N-(2-hydroxyethyl)-3-methyl-2-quinoxalinecarboxamide 1,4-dioxide 931 the NMR spectral data of quinoxaline 1,4-dioxide for comparison with those of related dioxides 348 the NMR data for biologically active quinoxalinecarboxamide dioxides 381 thermochemical data for several quinoxaline dioxides 183 and polaro-graphic or cyclic voltammetric data for 2,3-disubstituted quinoxaline dioxides.239 894... 

Chemoinformatics refers to the systems and scientific methods used to store, retrieve, and analyze the immense amount of molecular data that are generated in modern drug-discovery efforts. In general, these data fall into one of four categories structural, numerical, annotation/text, and graphical. However, it is fair to say that the molecular structure data are the most unique aspect that differentiate chemoinformatics from other database applications (1). Molecular structure refers to the 1-, 2-, or 3-D representations of molecules. Examples of numerical data include biological activity, p/C, log/5, or analytical results, to name a few. Annotation includes information such as experimental notes that are associated with a structure or data point. Finally, any structure... 

Entry of Structures and Substructures. The main data input to the ADAPT system is chemical structures along with the relevant biological or physicochemical property. Structures are entered by sketching on the CRT screen of a graphics display terminal. 

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