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In computer-assisted structure elucidation, a large number of candidate structures for the unknown compound can be generated. A computer program designed to aid in the recognition of significant differences between these structures is described. The goal of the program is to group the candidates into meaningful classes with a minimum of input from the user; each class is distinguished by a substructure its members have in common. A computational approach is developed based on the combinatorial problem of set covering. The program evaluates its results using an information-theoretical criterion. An application of the program to a real-word structure problem is presented. 相似文献
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Alan H. Lipkus 《Journal of mathematical chemistry》1999,26(1-3):263-265
A distance, or dissimilarity measure, can be defined based on the Tanimoto coefficient, a similarity measure widely applied
to chemical structures. A new, simple proof that this distance satisfies the triangle inequality is presented.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
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Lipkus AH Yuan Q Lucas KA Funk SA Bartelt WF Schenck RJ Trippe AJ;CAS Registry 《The Journal of organic chemistry》2008,73(12):4443-4451
By analyzing the scaffold content of the CAS Registry, we attempt to characterize in a comprehensive way the structural diversity of organic chemistry. The scaffold of a molecule is taken to be its framework, defined as all its ring systems and all the linkers that connect them. Framework data from more than 24 million organic compounds is analyzed. The distribution of frameworks among compounds is found to be top-heavy, i.e., a small percentage of frameworks occur in a large percentage of compounds. When frameworks are analyzed at the graph level, an even more top-heavy distribution is found: half of the compounds can be described by only 143 framework shapes. The most significant finding is that the framework distribution conforms almost exactly to a power law. This suggests that the more often a framework has been used as the basis for a compound, the more likely it is to be used in another compound. This may be explained by the cost of synthesis: making a new derivative of a framework is probably less costly if many other derivatives are known. We believe this power law is evidence that the minimization of synthetic cost has been a key factor in shaping the known universe of organic chemistry. 相似文献
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In this article, we derive the intrinsic equations for a generalized relaxed elastic line on an oriented surface in the Galilean 3-dimensional space G3. These equations will give direct and more geometric approach to questions concerning about generalized relaxed elastic lines on an oriented surface in G3. 相似文献
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Lenneke WA van Hooijdonk Muhammad Ichwan Thomas F Dijkmans Theo G Schouten Marijke WA de Backer Roger AH Adan Fons J Verbeek Erno Vreugdenhil Carlos P Fitzsimons 《BMC neuroscience》2009,10(1):2-19
Background
In the adult hippocampus, the granule cell layer of the dentate gyrus is a heterogeneous structure formed by neurons of different ages, morphologies and electrophysiological properties. Retroviral vectors have been extensively used to transduce cells of the granule cell layer and study their inherent properties in an intact brain environment. In addition, lentivirus-based vectors have been used to deliver transgenes to replicative and non-replicative cells as well, such as post mitotic neurons of the CNS. However, only few studies have been dedicated to address the applicability of these widespread used vectors to hippocampal cells in vivo. Therefore, the aim of this study was to extensively characterize the cell types that are effectively transduced in vivo by VSVg-pseudotyped lentivirus-based vectors in the hippocampus dentate gyrus. 相似文献10.
Marijke WA de Backer Carlos P Fitzsimons Maike AD Brans Mieneke CM Luijendijk Keith M Garner Erno Vreugdenhil Roger AH Adan 《BMC neuroscience》2010,11(1):81