COMBO program

Fig. 9. Analysis of the potential amphipathic helices in the exchangeable apolipoproteins by the COMBO/QUALITY and COMBO/QUALITY/SNORKEL programs. The following sequences were analyzed class A2, apoA-II[7-30,39—50,51—71], apoC-I[7-32, 33-53], apoC-II[l4-39, 44-55], apoC-IIl[40-67] class A, apoA-I[44-65, 66-87, 121-142, 143-164, 165-186, 187-208], apoE[161-182, 203-266] class G , apoA-I(8-33], apoA-lV]7-31], apoE[25-5l, 52-83, 91-116, 135-160, 268-285], apoC-lI[60-76], apoC-III[8-29] class Y, apoA-l[88-98, 99-120, 209-219, 220-241], apoA-lV[40-61, 62-94, 139-160, 183-204, 227-248, 249-288, 289-310, 311-332]. COMBO/ QUALITY/SNORKEL is the sum of multiple WHEEL/SNORKEL analyses. (A) COMBO/ QU ALITY/SNORKEL analysis for class A2 (B) COMBO/QUALITY analysis for class A2 (C) COMBO/QUALITY/SNORKEL analysis for class A, (D) COMBO/QUALITY analysis for class G (E) COMBO/QUALITY/SNORKEL analysis for class Y.

To exemplify a molecular similarity method, we employed here a 3D shape-based molecular similarity approach using OpenEye scientific software (OpenEye). A set of 27 molecules (Amoore, 1971) were compared to benzaldehyde (query molecule). The representation used here is based on the volume of each molecule. A conformational ensemble is built for the molecules in the database, whereas the conformation of the query remains fixed (the chemical nature of benzaldehyde does not entail different conformers, though in many cases the conformation of the query molecules might be complex and crucial). After the conformers of each molecule in the data set are built, each one of them is compared with the query and a similarity value is computed. For the particular program employed here (ROCS), the similarity is quantified as a score formed by two terms, one takes into account the chemical nature of the molecules while the other relies on molecular shape, such score is referred to as combo score. The maximum similarity value is 2 which can only be obtained from the comparison of a molecule with itself in the exact same conformation (perfect match). The normalized values (from 0 to 1) for the odor and combo score similarities are compared in the graph shown in Fig. 2.4. As can be observed, as the combo score increases, the odor similarity to benzaldehyde also increases. This correlation shows that part of the odor similarity was captured by the molecular... 

The main window of NMR-SIM is subdivided in the title bar with the program name, the menu bar with the pull-down menu commands File, NMR-Wizard, Edit etc., the rf channel option bar with two accessible rf channel combo boxes and the main status window, see Fig. 1.3. Each command in the menu bar opens a pull-down menu that may contain sub-menus or commands that can be selected and opened/executed. The rf channel option bar uses isotope identifier to assign a specific nucleus and hence NMR frequency to the FI or F2 channel. The main status window is built up in line order and shows the pulse program name, spin system name and other optional files associated with the current simulation. 

Combo lO -lO 10-30 days Best Best Functional test programming is a major portion of preparation time. 

Figures 6.116 and 6.117 shows two ways of setup Radio Button Group and List/Combo Box - see the check box Values equal Names. In the first case (Fig. 6.116) the value connected with the Combo Box or with the List (our unitP) receives a text name keeping in the corresponding cell of the Name column and in the second case (Fig. 6.117), the value (number or text) from the cell of the Value column. Unfortunately, a user cannot type there a built-in variable or an expression but only constants. In the non-Web analogues of the Radio button and the List box, such a formatting, through programming in one of the BASIC versions, in VBS (Visual Basic Script) appear in Fig. 6.118.

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