Integrating chemical structures

FIagadone, T.R. and Lajiness, M.S. Integrating chemical structures into an extended relational database system. In Proceedings of the Second International Chemical Structures in Chemistry Conference, Warr, W.A. (Ed.). Springer-Verlag, Berlin, Germany,... 

The development of quantitative structure activity relationships (QSARs) is made more efficient by the use of computer databases into which are integrated chemical structures. Compounds synthesized for other discovery programs can be related to activities from new assays to help researchers build specificity and activity profiles for novel drugs. 

Hoffman, W. S. An Integrated Chemical Structure Storage and Search System Operating at Du Pont . J. Chem. Doc. 1968, 8, 3-13. 

INTEGRATING CHEMICAL STRUCTURES INTO AN EXTENDED RELATIONAL DATABASE SYSTEM... 

The in vitro degradation profiles of several TDI poly(phosphoester-ure thanes) are shown in Figure 2. It is not possible from this study to correlate the decomposition kinetics with the chemical structure, except for the fact that biodegradability is demonstrated. The in vitro release of 5-FU from PPU-7 is shown in Figure 3. After an initial burst, a reasonably steady and sustained release followed. The UV spectrum of the released 5-FU was identical to that of pure 5-FU, suggesting the chemical integrity of the drug. 

The first thing to look out for is the relaxation time (T ) of the protons that you are going to measure. In order to get an accurate integral, the protons must return to their rest state each time before you pulse them. The recommendation for a 90° pulse is to wait for 3-5 x T. Obviously this assumes that you know the Ti of all of your protons. It is possible to measure them (and this is indeed the right thing to do) but you need to decide how accurate you need the result to be. If you want a fairly accurate result, it is sufficient to guesstimate your T values just by looking at the chemical structure. Small molecules... 

Fig. 11 (a) Chemical structure left, 9 90°) and cation response right) of virtually decoupled probe 30 for Hg2+ and Ag+. Absorption and emission spectra of 30 in the absence (black, dotted line = fit of the CT emission LE = fluorophore-localized emission band) and presence (at full complexation) of Hg2+ red) and Ag+ blue) in MeCN fluorometric titrations of 1 with Hg2+ and Ag+ shown in the inset FEF (LE) determined from the integrated fluorescence intensity of the LE band, (b) Chemical structures of other virtually decoupled probes for Na+ (31), Pb2+ (32), and Ni2+ (33). For color code, see Fig. 3. (Adapted in part from [115], Copyright 2000 American Chemical Society)...

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