The technological evolution of the 1990s in both combinatorial chemistry and high-throughput screening created the demand for rapid access to the compound deck to support the screening process. The common strategy within the pharmaceutical industry is to store the screening library in DMSO solution. Several studies have shown that a percentage of these compounds decompose in solution, varying from a few percent of the total to a substantial part of the library. In the COMDECOM (COMpound DECOMposition) project, the compound stability of screening compounds in DMSO solution is monitored in an accelerated thermal, hydrolytic, and oxidative decomposition program. A large database with stability data is collected, and from this database, a predictive model is being developed. The aim of this program is to build an algorithm that can flag compounds that are likely to decompose-information that is considered to be of utmost importance (e.g., in the compound acquisition process and when evaluation screening results of library compounds, as well as in the determination of optimal storage conditions). (Journal of Biomolecular Screening 2009:557-565)

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The dinuclear Gd 3+ complex of the 30-membered cyclic DTPA derivative, cy(DTPA-en-DTPA-en), was studied by various NMR spectroscopic techniques in order to evaluate the parameters governing its relaxivity. The values obtained were compared with those for Gd(DTPA-BMA), which is an acyclic mononuclear analogue. Because of the increase in molecular weight the relaxivity r 1 =5.25 s −1 mM −1 (20 MHz, 37°C) is higher than that of the monomeric analogue (4.2 s −1 mM −1 ). The rotational correlation time at 298 K, τ R 298 was determined to be 175−188 ps, which is significantly higher

The interactions between α‐, β‐, and γ‐CD and the TmIII chelates of the macrocyclic polyaminopolycarboxylates DOTA and NOTA were studied with the use of 1H‐ and 13C‐NMR shift and relaxation rate measurements. Interactions were only observed between Tm(DOTA)− and γ‐CD. The structure and the stability of the concerning supramolecular structures was elucidated by fitting of the NMR titration curves to a theoretical model. It appears that an inclusion compound is formed, where the hydrophobic macrocyclic part of the chelate sits in the γ‐CD cavity. This inclusion compound binds a second Tm(DOTA)− molecule at the outside lower rim of the CD cone. The binding occurs probably via hydrogen bonds between non‐chelated carboxylate oxygen atoms of the concerning Tm(DOTA)− and CH2OH groups of the γ‐CD molecule, which are in a favorable position due to opening of the γ‐CD cone angle as a result of the inclusion of the first γ‐CD.

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