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41.
One Question,Multiple Answers: Biochemical and Biophysical Screening Methods Retrieve Deviating Fragment Hit Lists 下载免费PDF全文
Dr. Johannes Schiebel Nedyalka Radeva Dr. Helene Köster Dr. Alexander Metz Timo Krotzky Dr. Maren Kuhnert Prof. Wibke E. Diederich Prof. Andreas Heine Dr. Lars Neumann Dr. Cedric Atmanene Dominique Roecklin Dr. Valérie Vivat‐Hannah Dr. Jean‐Paul Renaud Dr. Robert Meinecke Dr. Nina Schlinck Dr. Astrid Sitte Franziska Popp Dr. Markus Zeeb Prof. Gerhard Klebe 《ChemMedChem》2015,10(9):1511-1521
Fragment‐based lead discovery is gaining momentum in drug development. Typically, a hierarchical cascade of several screening techniques is consulted to identify fragment hits which are then analyzed by crystallography. Because crystal structures with bound fragments are essential for the subsequent hit‐to‐lead‐to‐drug optimization, the screening process should distinguish reliably between binders and non‐binders. We therefore investigated whether different screening methods would reveal similar collections of putative binders. First we used a biochemical assay to identify fragments that bind to endothiapepsin, a surrogate for disease‐relevant aspartic proteases. In a comprehensive screening approach, we then evaluated our 361‐entry library by using a reporter‐displacement assay, saturation‐transfer difference NMR, native mass spectrometry, thermophoresis, and a thermal shift assay. While the combined results of these screening methods retrieve 10 of the 11 crystal structures originally predicted by the biochemical assay, the mutual overlap of individual hit lists is surprisingly low, highlighting that each technique operates on different biophysical principles and conditions. 相似文献
42.
Role of microbes in controlling the speciation of arsenic and production of arsines in contaminated soils 总被引:7,自引:0,他引:7
Turpeinen R Pantsar-Kallio M Kairesalo T 《The Science of the total environment》2002,285(1-3):133-145
The influence of microbes on the speciation of arsenic and production of arsines in contaminated soils was investigated under laboratory conditions. Microbes were able to carry out reactions that resulted in changes in the speciation of arsenic in soil. The transformation of soil dominating species, arsenate [As(V)], under both aerobic and anaerobic conditions to arsenite [As(III)], monomethylarsonic acid [MMAA], dimethylarsinic acid [DMAA] and to volatile trimethylarsine [TMA] was, however, less than 0.5%, of which the production of TMA represented 0.02-0.3%. The volatilization process was also verified in the field, in the soil of a dumping area. The 'life-time' of arsines in air was, however, short and they were rapidly converted back to water soluble species, As(V) and trimethyl arsine oxide (TMAO). 相似文献
43.
Pihlajamäki H Mäkelä EA Ashammakhi N Viljanen J Pätiälä H Rokkanen P Pohjonen T Törmälä P Joukainen A 《Journal of materials science. Materials in medicine》2002,13(4):389-395
Drawn self-reinforced polyglycolide (SR-PGA) rods, Ø 2 mm and 26 mm long, were implanted in the dorsal subcutaneus tissue of 16 rats. Osteotomies of the distal femur were fixed with SR-PGA rods (2 mm by 15 mm) in another 38 rats. The follow-up times varied from one week to one year. After sacrifice, three-point bending and shear tests were performed for subcutaneously placed rods. Radiological, histological, histomorphometrical, microradiographic, and oxytetracycline-fluorescence studies of osteotomized and intact control femora were also performed. At three weeks the flexural strength of the rods was 50% of the initial value, and the flexural modulus was 46% of the initial value. Five osteotomy specimens had to be excluded due to dislocation or non-union. One of the 33 evaluated osteotomy specimens showed signs of postoperative infection. Thirty-two osteotomies healed uneventfully. No gross signs of inflammatory or foreign-body reaction were observed. The amount of osteoid surface and active osteoid formation surface reached their highest value in the histomorphometrical analysis at 24 weeks. The present investigation demonstrated that the mechanical strength and fixation properties of the drawn SR-PGA rods are suitable for fixation of cancellous bone osteotomies in rats. The present article is the first report on the successful application of drawn SR-PGA rods for fixation of cancellous bone osteotomies. 相似文献
44.
The aim of the present study was to replicate the distinction between errors, lapses and violations, and to identify aggressive violations from normal or highway code violations. Furthermore, the relationship of these behaviours with road traffic accidents was examined. A total number of 1126 Finnish drivers completed a questionnaire containing the Driver Behaviour Questionnaire (DBQ) with extended violations scale, and questions regarding background information, such as age, gender and mileage. Also, questions about previous accidents and fines were asked. Factor analysis showed that a four-factor structure seemed more appropriate than the earlier established three-factor structure. The four factors were errors, lapses, speeding violations and interpersonal violations. The two types of violations result from different motives, and seem to be associated with different kinds of affect. Both interpersonal and speeding violations were reported most by young males, which was consistent with earlier findings. Logistic regression analyses indicated that errors predicted active accident involvement after partialling out the effects of demographic variables, whereas interpersonal violations were positively related to involvement in passive accidents. This was presumably due to different reporting tendencies of respondents. Speeding tickets were predicted by speeding and interpersonal violations and lapses and penalties for speeding by both kinds of violations and errors. Penalties for speeding, parking and other offences were predicted by interpersonal violations. The implications of these results are discussed. 相似文献
45.
In this article, canonical and spectrally minimal infinite-dimensional state space realizations for periodic functions are considered. It is shown that the periodic functions having ℓ1 Fourier coefficients are precisely those realizable by a Riesz spectral system (RSS) in which the system operator generates a periodic strongly continuous semigroup and the observation operator is bounded. This realization can easily be converted to a canonical and spectrally minimal form. It is shown how the use of RSS and Cesáro sums of Fourier series allows the construction of a state space realization for a given periodic function merely integrable over its period. Simple finite-dimensional approximations with error bounds are derived for the RSS realization. Regular well-posed linear systems (WPLS) are used to construct a Fuhrmann-type realization for a given periodic function integrable over its period. It is shown that the RSS realizations and WPLS realizations are precisely equally good at coping with the possible ill behavior of a given bounded periodic function integrable over its period, but the WPLS realization is not always spectrally minimal or canonical. 相似文献
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49.
Process conditions in X-ray lithography for the fabrication of devices with sub-micron feature sizes
This article describes the fabrication of polymer structures with lateral dimensions in the sub-micron regime using hard X-rays
(λc ≈ 0.4 nm) from the electron storage ring ANKA. Spincoated polymethylmethacrylate (PMMA) grades have been analyzed with respect
to development rates and contrast. The contrast has been determined to be constant over a wide dose regime but rapidly decreases
for dose values below 1 kJ/cm3. Films with a thickness from 2 to 11 μm have been patterned using a high resolution X-ray mask consisting of 2 μm thick gold
absorbers on a suspended 1 μm thick silicon nitride membrane. The fabrication of sub-micron X-ray lithography structures with
feature sizes down to 400 nm is confined by the mechanical parameters of the resist material and the process conditions. Surface
tension after development limits the achievable aspect ratio of isolated pillars and walls, depending on the actual resist
height. PMMA structures have been successfully used as template for electroplating of 1 μm thick gold to demonstrate the fabrication
capability of sub-micron scale metal parts. 相似文献
50.
Jyrki Ari Timo Mika 《AEUE-International Journal of Electronics and Communications》2007,61(2):118-126
In this paper we present a packet scheduling method which guarantees bandwidth of the connection and optimizes revenue of the network service provider. A closed form formula for updating the adaptive weights of a packet scheduler is derived from a revenue-based optimization problem. The weight updating procedure is fast and independent on the assumption of the connections’ statistical behavior. The features of the algorithm are simulated and analyzed with and without a call admission control (CAC) mechanism. We also show in context with the CAC procedure a mechanism for guaranteeing a specified mean bandwidth for different service classes. 相似文献