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91.
Hoffer L Renaud JP Horvath D 《Combinatorial chemistry & high throughput screening》2011,14(6):500-520
Fragment-based screening is an emerging technology which is used as an alternative to high-throughput screening (HTS), and often in parallel. Fragment screening focuses on very small compounds. Because of their small size and simplicity, fragments exhibit a low to medium binding affinity (mM to μM) and must therefore be screened at high concentration in order to detect binding events. Since some issues are associated with high-concentration screening in biochemical assays, biophysical methods are generally employed in fragment screening campaigns. Moreover, these techniques are very sensitive and some of them can give precise information about the binding mode of fragments, which facilitates the mandatory hit-to-lead optimization. One of the main advantages of fragment-based screening is that fragment hits generally exhibit a strong binding with respect to their size, and their subsequent optimization should lead to compounds with better pharmacokinetic properties compared to molecules evolved from HTS hits. In other words, fragments are interesting starting points for drug discovery projects. Besides, the chemical space of low-complexity compounds is very limited in comparison to that of drug-like molecules, and thus easier to explore with a screening library of limited size. Furthermore, the "combinatorial explosion" effect ensures that the resulting combinations of interlinked binding fragments may cover a significant part of "drug-like" chemical space. In parallel to experimental screening, virtual screening techniques, dedicated to fragments or wider compounds, are gaining momentum in order to further reduce the number of compounds to test. This article is a review of the latest news in both experimental and in silico virtual screening in the fragment-based discovery field. Given the specificity of this journal, special attention will be given to fragment library design. 相似文献
92.
Radical addition to 7-oxabicylco[2.2.1]hept-5-en-2-one ( 1 ) was examined from a regiochemical point of view, and despite the small electronic anisotropy of the double bond, electrophilic radicals were found to add preferentially at C(5) with selectivities of up to 5:1. We also report the first case of an inversion of the regioselectivity of a radical reaction using Lewis acids. 相似文献
93.
Emmanuelle Canet Didier Revel Rmy Forrat Claire Baldy-Porcher Michel de Lorgeril Laurent Sebbag Jean-Paul Vallee Dominique Didier Michel Amiel 《Magnetic resonance imaging》1993,11(8):1139-1145
Superparamagnetic iron oxide particles (SPIOs) are usually referred to as T2 MR contrast agents, reducing signal intensity (SI) on T2-weighted MR images (negative enhancement). This study reports the original use of SPIOs as T1-enhancing contrast agents, primarily assessed in vitro, and then applied to an in vivo investigation of a myocardial perfusion defect. Using a strongly T1-weighted subsecond MR sequence with SPIOs intravenous (IV) bolus injection, MR imaging of myocardial vascularization after reperfusion was performed, on a dog model of coronary occlusion followed by reperfusion. Immediately after the intravenous bolus injection of 20 μmol/kg of SPIOs, a positive signal intensity enhancement was observed respectively, in the right and left ventricular cavity and in the nonischemic left myocardium. Moreover, compared to normal myocardium, the remaining ischemic myocardial region (anterior wall of the left ventricle) appeared as a lower and delayed SI enhancing area (cold spot). Mean peak SIE in the nonischemic myocardium (posterior wall) was significantly higher than in the ischemic myocardium (anterior wall) (110 ± 23% vs. 74 ± 22%, Mann-Whitney test < 1%, n1 = 6, n2 − n1 = 0, U > 2). In conclusion, the T1 effect of SPIOs at low dose, during their first intravascular distribution, suggests their potential use as positive markers to investigate the regional myocardial blood flow and some perfusion defects such as the “no-reflow phenomenon”. 相似文献
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95.
Using Donaldson's approximately holomorphic techniques, we construct symplectic hypersurfaces lying in the complement of
any given compact isotropic submanifold of a compact symplectic manifold. We discuss the connection with rational convexity
results in the K?hler case and various applications.
Received: 9 January 2001 / Published online: 19 October 2001 相似文献
96.
We study a planar cellular automaton which is a simple model of a reaction-diffusion mechanism in excitable media; we are especially interested in the spatio-temporal organization which it generates. Under suitable assumptions, the sequence of the states of the plan is ultimately either stationary or periodic. In the latter case, we prove that there exists only one admissible period which is independent of the initial conditions and that a spatial organization of the plan appears, consisting of parallel equidistant target-wave-fronts growing with constant speed. 相似文献
97.
The scope and limitation for the use of 4-dimethylamino pyridine (DMAP) as additive to carbodiimides in peptide synthesis are studied and compared with the results obtained with H-hydroxybenzotriazole (HOBt). The activation of N-acylated aminoacids by the means of DMAP leads to a complete racemization. On the other hand, for the aminoacids protected under their urethans derivatives, DMAP gives better yields than HOBt with racemization extent generally equal to or slightly higer to that observed with HOBt. 相似文献
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