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1.
In this paper various ensemble learning methods from machine learning and statistics are considered and applied to the customer choice modeling problem. The application of ensemble learning usually improves the prediction quality of flexible models like decision trees and thus leads to improved predictions. We give experimental results for two real-life marketing datasets using decision trees, ensemble versions of decision trees and the logistic regression model, which is a standard approach for this problem. The ensemble models are found to improve upon individual decision trees and outperform logistic regression. 相似文献
2.
3.
Philippe Quevauviller Rob Ritsema Roberto Morabito Wilfried M. R. Dirkx Salvatore Chiavarini Jos M. Bayona Olivier F. X. Donard 《应用有机金属化学》1994,8(6):541-549
Biogeochemical pathways of tin species in the environment are still controversial, e.g. with regard to methylation and transmethylation phenomena, owing to the fact that the identification of methylated tin-compounds is often difficult. The previous tentative identification of a mixed methylbutyltin compound in sediment and biological samples by GC/AAS after hydride generation gave an illustration of this problem. This compound was previously identified in sediments by other authors and also suspected to occur in a contaminated sediment sample from the Boyardville Marina, France. The retention time obtained by GC/AAS corresponded to the actual retention time of a mixed methylbutyltin calibrant. However, additional checks demonstrated that the compound detected was actually monophenyltin. This evidence was produced by a thorough analysis of a selected sediment sample by alternative techniques such as GC/AAS and GC/AES after pentylation, GC/FPD and GC/MS. The results presented highlight the need for a full identification of compounds to avoid mis-interpretation. 相似文献
4.
The super-macromolecular complex, succinate:quinone oxidoreductase (SQR, Complex II, succinate dehydrogenase) couples the oxidation of succinate in the matrix / cytoplasm to the reduction of quinone in the membrane. This function directly connects the Krebs cycle and the aerobic respiratory chain. Until the recent first report of the structure of SQR from Escherichia coli (E. coli) the structure-function relationships in SQR have been inferred from the structures of the homologous QFR, which catalyses the same reaction in the opposite direction. The structure of SQR from E. coli, analogous to the mitochondrial respiratory Complex II, has provided new insight into SQR's molecular design and mechanism, revealing the electron transport pathway through the enzyme. Comparison of the structures of SQR, QFR and other related flavoproteins shows how common amino acid residues at the interface of two domains facilitate the inter-conversion of succinate and fumarate. Additionally, the structure has provided a possible explanation as to why certain organisms utilise both SQR and QFR despite the fact that both can catalyse the inter-conversion of succinate and fumarate, in vitro and in vivo. Here we review how this structure has advanced our knowledge of this important enzyme and compare the structural information to other members of the Complex II superfamily and related flavoproteins. 相似文献
5.
Anton M. ter Laak Hendrik Timmerman Rob Leurs Paul H. J. Nederkoorn Martine J. Smit Gabriëlle M. Donné-Op den Kelder 《Journal of computer-aided molecular design》1995,9(4):319-330
Summary A modelling study has been carried out, investigating the binding of histamine (Hist), 2-methylhistamine (2-MeHist) and 2-phenylhistamine (2-PhHist) at two postulated agonistic binding sites on transmembrane domain 5 (TM5) of the histamine H1-receptor. For this purpose a conformational analysis study was performed on three particular residues of TM5, i.e., Lys200, Thr203 and Asn207, for which a functional role in binding has been proposed. The most favourable results were obtained for the interaction between Hist and the Lys200/Asn207 pair. Therefore, Lys200 was subsequently mutated and converted to an alanine, resulting in a 50-fold decrease of H1-receptor stimulation by histamine. Altogether, the data suggest that the Lys200/Asn207 pair is important for activation of the H1-receptor by histamine. In contrast, analogues of 2-PhHist seem to belong to a distinct subclass of histamine agonists and an alternative mode of binding is proposed in which the 2-phenyl ring binds to the same receptor location as one of the aromatic rings of classical histamine H1-antagonists. Subsequently, the binding modes of the agonists Hist, 2-MeHist and 2-PhHist and the H1-antagonist cyproheptadine were evaluated in three different seven--helical models of the H1-receptor built in homology with bacteriorhodopsin, but using three different alignments. Our findings suggest that the position of the carboxylate group of Asp116 (TM3) within the receptor pocket depends on whether an agonist or an antagonist binds to the protein; a conformational change of this aspartate residue upon agonist binding is expected to play an essential role in receptor stimulation.Abbreviations 2-MeHist
2-methylhistamine
- 2-PEA
2-pyridyl-ethylamine
- 2-PhHist
2-phenylhistamine
- CHO
Chinese hamster ovary
- Eint
interaction energy
- Estr
strain energy
- GES
global energy structure
- gpH1R
guinea pig H1-receptor
- GPCR
G-protein coupled receptor
- Hist
histamine
- N
proximal nitrogen
- N
tele nitrogen
- TM
transmembrane domain
- WT
wild type 相似文献
6.
Vugts DJ Jansen H Schmitz RF de Kanter FJ Orru RV 《Chemical communications (Cambridge, England)》2003,(20):2594-2595
In a multi-component reaction (MCR) of a phosphonate, nitriles, aldehydes and isocyanates, N3-functionalised dihydropyrimidines can be synthesised efficiently via a Horner-Emmons/aza Diels-Alder pathway. 相似文献
7.
Jerry W. Slootstra Wouter C. Puijk Gerard J. Ligtvoet Jan P. M. Langeveld Rob H. Meloen 《Molecular diversity》1996,1(2):87-96
Summary Two small random peptide libraries, one composed of 4550 dodecapeptides and one of 8000 tripeptides, were synthesized in newly developed credit-card format miniPEPSCAN cards (miniPEPSCAN libraries). Each peptide was synthesized in a discrete well (455 peptides/card). The two miniPEPSCAN libraries were screened with three different monoclonal antibodies (Mabs). Two other random peptide libraries, expressed on the wall of bacteria (recombinant libraries) and composed of 107 hexa- and octapeptides, were screened with the same three Mabs. The aim of this study was to compare the amino acid sequence of peptides selected from small and large pools of random peptides and, in this way, investigate the potential of small random peptide libraries. The screening of the two miniPEPSCAN libraries resulted in the identification of a surprisingly large number of antibody-binding peptides, while the screening of the large recombinant libraries, using the same Mabs, resulted in the identification of only a small number of peptides. The large number of peptides derived from the small random peptide libraries allowed the determination of consensus sequences. These consensus sequences could be related to small linear and nonlinear parts of the respective epitopes. The small number of peptides derived from the large random peptide libraries could only be related to linear epitopes that were previously mapped using small libraries of overlapping peptides covering the antigenic protein. Thus, with respect to the cost and speed of identifying peptides that resemble linear and nonlinear parts of epitopes, small diversity libraries based on synthetic peptides appear to be superior to large diversity libraries based on expression systems.Abbreviations ABTS
2,2-azino-di-3-ethylbenzthiazoline sulfonate
- EGF
epidermal growth factor
- Mab
monoclonal antibody
- ODccd
optical density obtained using CCD camera
- RAMPO
rabbit-antimouse peroxidase
- SDS
sodium dodecylsulfate
- TGEV
transmissible gastroenteritis virus 相似文献
8.
Fujita M Nakao Y Matsunaga S Seiki M Itoh Y Yamashita J Van Soest RW Fusetani N 《Journal of the American Chemical Society》2003,125(51):15700-15701
A novel MMP inhibitor, ageladine A (1) with antiangiogenic activity was isolated from a marine sponge Agelas nakamurai. Structure 1 was determined by a combination of spectroscopic and chemical methods to be an unprecedented structure of 4-(4,5-dibromo-1H-pyrrol-2-yl)]-1H-imidazo[4,5-c]pyridin-2-amine. 相似文献
9.
Matsunaga S Kobayashi H van Soest RW Fusetani N 《The Journal of organic chemistry》2005,70(5):1893-1896
Three new bromotyrosine derivatives, 11-N-methylmoloka'iamine (1), 11-N-cyano-11-N-methylmoloka'iamine (2), and kuchinoenamine (3), were isolated as antibacterial constituents from a marine sponge Hexadella sp. Their structures were elucidated on the basis of spectral and chemical methods. They exhibited moderate antibacterial activity against the fish pathogenic bacterium Aeromonas hydrophila. 相似文献
10.
In two-dimensional conformational analysis the current practice is to perform an energy minimization for all possible combinations of two dihedral angles in the molecule, in a fixed order, and apply a certain dihedral angle step-size. A newly developed method is presented in which the order of the evaluation points on the energy-surface is not fixed, but is dependent on all previous results in a way which we call “the method of prudent ascent.” In this method the most promising calculation is carried out first, thus minimizing the risk of atomic collisions. In order to be able to take care of the many additional degrees of conformational freedom present in, e.g., carbohydrate molecules, all minimizations are performed using a set of different promising starting conformations on the basis of previous calculations, and only the lowest energy result for each point is saved. An application of the method to conformational analysis of methyl-cellobiose and the artificial sweetener trichlorogalactosucrose is also presented. 相似文献