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Selected AbstractsScoring ligand similarity in structure-based virtual screeningJOURNAL OF MOLECULAR RECOGNITION, Issue 4 2009Maria I. Zavodszky Abstract Scoring to identify high-affinity compounds remains a challenge in virtual screening. On one hand, protein,ligand scoring focuses on weighting favorable and unfavorable interactions between the two molecules. Ligand-based scoring, on the other hand, focuses on how well the shape and chemistry of each ligand candidate overlay on a three-dimensional reference ligand. Our hypothesis is that a hybrid approach, using ligand-based scoring to rank dockings selected by protein,ligand scoring, can ensure that high-ranking molecules mimic the shape and chemistry of a known ligand while also complementing the binding site. Results from applying this approach to screen nearly 70,000 National Cancer Institute (NCI) compounds for thrombin inhibitors tend to support the hypothesis. EON ligand-based ranking of docked molecules yielded the majority (4/5) of newly discovered, low to mid-micromolar inhibitors from a panel of 27 assayed compounds, whereas ranking docked compounds by protein,ligand scoring alone resulted in one new inhibitor. Since the results depend on the choice of scoring function, an analysis of properties was performed on the top-scoring docked compounds according to five different protein,ligand scoring functions, plus EON scoring using three different reference compounds. The results indicate that the choice of scoring function, even among scoring functions measuring the same types of interactions, can have an unexpectedly large effect on which compounds are chosen from screening. Furthermore, there was almost no overlap between the top-scoring compounds from protein,ligand versus ligand-based scoring, indicating the two approaches provide complementary information. Matchprint analysis, a new addition to the SLIDE (Screening Ligands by Induced-fit Docking, Efficiently) screening toolset, facilitated comparison of docked molecules' interactions with those of known inhibitors. The majority of interactions conserved among top-scoring compounds for a given scoring function, and from the different scoring functions, proved to be conserved interactions in known inhibitors. This was particularly true in the S1 pocket, which was occupied by all the docked compounds. Copyright © 2009 John Wiley & Sons, Ltd. [source] MPs and web technologies: an untapped opportunity?JOURNAL OF PUBLIC AFFAIRS, Issue 2 2003Nigel Jackson Abstract MPs have not previously been assigned a major role in electoral campaigning, being considered only one element of a political party's ,marketing' tools for winning votes. Evidence now suggests that the relationship between MPs and their constituents is changing. The concept of ,constituency service' implies that individual MPs can have a much greater influence on local voters and so possibly buck national trends. At the same time the concept of the ,permanent campaign' is transforming political campaigning whereby the political elite needs ever-greater control of the tools used to provide messages to voters. The internet is a potential battleground between MPs who want greater control of their own local campaigning and the party elite who want to ensure a consistent, coherent and controlled message. The Internet is a new addition to the campaigning armoury, yet the focus so far has been on e-government, e-democracy and election campaigns. By concentrating on how and why MPs use their websites this paper considers whether MPs have fully understood and utilised this new medium. Key questions include whether their websites are ,sticky', interactive and a means of creating a targeted message. The findings of this detailed study of MPs' websites show that apart from a few pioneers, MPs have not progressed beyond using the Internet as ,shovelware' , the vast majority view their website as an electronic brochure and not a new form of two-way communication. Copyright © 2003 Henry Stewart Publications [source] The Ediacaran Period: a new addition to the geologic time scaleLETHAIA, Issue 1 2006ANDREW KNOLL The International Union of Geological Sciences has approved a new addition to the geologic time scale: the Ediacaran Period. The Ediacaran is the first Proterozoic period to be recognized on the basis of chronostratigraphic criteria and the first internationally ratified, chronostratigraphically defined period of any age to be introduced in more than a century. In accordance with procedures established by the International Commission on Stratigraphy, the base of the Ediacaran Period is defined by a Global Stratotype Section and Point (GSSP) placed at the base of the Nuccaleena Formation cap carbonate directly above glacial diamictites and associated facies at Enorama Creek in the Flinders Ranges of South Australia. Its top is defined by the initial GSSP of the Cambrian Period. The new Ediacaran Period encompasses a distinctive interval of Earth history that is bounded both above and below by equally distinctive intervals. Both chemostratigraphic and biostratigraphic data indicate that the subdivision of the period into two or more series is feasible, and this should be a primary objective of continuing work by the Ediacaran Subcommission of the ICS. [source] Circadin: a new option in sleep disordersPROGRESS IN NEUROLOGY AND PSYCHIATRY, Issue 8 2008Mark Greener Circadin - a prolonged-release formulation containing 2mg melatonin - offers a promising short-term treatment for primary insomnia that is characterised by poor sleep quality in patients aged 55 years or over. Medical writer, Mark Greener, reviews this new addition to the sleep treatment armamentarium. Copyright © 2008 Wiley Interface Ltd [source] Real Women or Objects of Discourse?RELIGION COMPASS (ELECTRONIC), Issue 3 2009The Search for Early Christian Women Scholarly interest in gender and sexuality in early Christianity, which has typically been tied to an interest in women and women's roles, experiences, and influences, is a relatively new addition to the study of early church history. Women and women's issues entered the academy through the women's movement of the 1970s. Early on this scholarship was driven, in part, by a political or theological agenda that sought to empower women of the twentieth century by reconstructing the lives of their foremothers. Often the early studies of women in the church were optimistic that real, historical women could be found within our sources. Soon, however, scholars became more suspicious of the male-authored texts and turned, instead, to study the social effect of discourses about women. Many scholars, however, are not yet ready to give up investigations of ancient women's lives. Thus the field of early Christian studies is developing a variety of methodologies that offer sophisticated readings of ancient male-authored texts while still acknowledging the inherent difficulties involved in reconstructing women's lives in early Christian history. [source] A new paradigm in cell therapy for diabetes: Turning pancreatic ,-cells into ,-cellsBIOESSAYS, Issue 10 2010Caroline B. Sangan Cell therapy means treating diseases with the body's own cells. One of the cell types most in demand for therapeutic purposes is the pancreatic ,-cell. This is because diabetes is one of the major healthcare problems in the world. Diabetes can be treated by islet transplantation but the major limitation is the shortage of organ donors. To overcome the shortfall in donors, alternative sources of pancreatic ,-cells must be found. Potential sources include embryonic or adult stem cells or, from existing ,-cells. There is now a startling new addition to this list of therapies: the pancreatic ,-cell. Thorel and colleagues recently showed that under circumstances of extreme pancreatic ,-cell loss, ,-cells may serve to replenish the insulin-producing compartment. This conversion of ,-cells to ,-cells represents an example of transdifferentiation. Understanding the molecular basis for transdifferentiation may help to enhance the generation of ,-cells for the treatment of diabetes. [source] ,Focus on Details', a new addition to Surgery IllustratedBJU INTERNATIONAL, Issue 2 2007Joachim W. Thüroff Associate Editor No abstract is available for this article. [source] Rational Design of Sterically and Electronically Easily Tunable Chiral Bisimidazolines and Their Applications in Dual Lewis Acid/Brønsted Base Catalysis for Highly Enantioselective Nitroaldol (Henry) ReactionsCHEMISTRY - A EUROPEAN JOURNAL, Issue 6 2007Kuoyan Ma Abstract A new addition to the rational design of sterically and electrically easily tunable chiral bis(imidazoline) ligands from chiral amino alcohols has been developed. Vast structural variation of chiral bis(imidazoline) ligands can be simply achieved by the choice of both the 1,2-amino alcohol and its N-1 R1 substituent. A small library of chiral bisimidazolines (1,a,h) has been constructed. The method has provided an easy and simplified route to a diverse set of air-stable and water-tolerant chiral bis(imidazoline) ligands on 10,g scales. The dual Lewis Acid/Brønsted base catalytic system generated from the (S)- 1,a/Cu(OTf)2 complex and Et3N was able to catalyze Henry reactions between aldehydes and nitromethane effectively at room temperature, and also to tolerate a wide scope of aldehydes with excellent enantiomeric excesses. Not only aromatic aldehydes but also aliphatic aldehydes afforded the nitroalcohol products, with enantiomeric excesses in the 93,98,% range. This dual catalytic system is among the most effective systems so far reported for the asymmetric parent Henry reactions. This work also represents the first members of the class of chiral bisimidazolines to have been demonstrated to achieve excellent enantioselectivities. [source] Vegetationskundliche Untersuchungen in der Borzongijn- und Galbyn-Gobi (Ömnögov Aimak, Mongolei)FEDDES REPERTORIUM, Issue 5-6 2006W. Hilbig Dr. Während der im August 2005 von Zoologen der Georg-August-Universität Göttingen durchgeführten 4. "Gobi Desert Vertebrates"-Expedition in den Ömnögov Aimak der Mongolei, an der wir teilnehmen konnten, wurden von uns Vegetationsuntersuchungen in den pflanzengeographischen Bezirken Ost-Gobi und Ala,an-Gobi durchgeführt. Dabei widmeten wir uns im Wesentlichen den weitverbreiteten zonalen Pflanzengesellschaften der Wüsten und Halbwüsten. Aber auch der Vegetation der grundwassernahen Standorte und der anthropogenen Vegetation wurde Beachtung geschenkt. Einige floristische Neunachweise für die genannten Bezirke konnten erbracht werden. Solanum physalifolium wurde in der Mongolei neu gefunden. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim) Geobotanical research in the Borzongiyn- and Galbyn-Gobi (Ömnögov Aimak, Mongolia) In August 2005 we joint the 4th "Gobi Desert Vertebrates"-Expedition of zoologists from the Georg-August-University Göttingen to the Ömnögov Aimak of Mongolia. During the expedition we made geobotanical studies in the plantgeographic regions East-Gobi and Alashan-Gobi. Generally we worked on the widespread zonal plant communities of desert and semi-desert. But consideration was paid also to the vegetation of habitats close to groundwater and to the anthropogenic vegetation. We could find some new additions to the flora of the above mentioned regions. Solanum physalifolium was found new for Mongolia. [source] The Influence of Country of Birth and Other Variables on the Earnings of ImmigrantsAMERICAN JOURNAL OF ECONOMICS AND SOCIOLOGY, Issue 2 2005The Case of the United States in 199 With globalization, plus the ongoing wars and political problems facing many countries, immigration has lately been accentuated. It is very common for immigrants to move to countries where it is perceived that their economic and political possibilities might be enhanced. In light of this, many foreigners tend to see the United States as their destination. However, sometimes these new additions to the economy face an uphill battle to fit in and make their abilities be valued in the new country. This paper tries to measure and quantify these problems faced by newcomers. It also addresses the question of who will most probably fare better in the United States. These two issues are measured through data obtained in the Current Population Survey published in March 1999. [source] Do Informed Traders Trade More When the Market Is Thick?ASIA-PACIFIC JOURNAL OF FINANCIAL STUDIES, Issue 4 2010Evidence from the Nikkei 225 Index Redefinition of April 2000 G10; G14; G15 Abstract Using the Nikkei 225 index redefinition that took place in April 2000, we examine whether informed traders strategically trade more when they face increased liquidity trading, as predicted by Admati & Pfleiderer (1988). The significant increase (decrease) in liquidity trading for the new additions (deletions) caused by index trading activities after index redefinition offers a valuable opportunity to empirically test the predictions of Admati and Pfleiderer. The April 2000 index redefinition was not accompanied by any information effects because the event itself was unrelated to changes in firm fundamentals, nor did it involve any information confirmation effects. Our empirical findings support the predictions of the strategic information trader model. We find that informed trading, as measured by the probability of informed trading, increases significantly after additions and decreases significantly after deletions. Further analysis reveals that probability of informed trading changes are associated with changes in investor composition, especially for domestic institutions and foreign shareholders. [source] | ||||||||||||||||||||||