The holonomy of the determinant of cohomology of an algebraic bundle

The purpose of this note is to remark that Theorem 3.7 in [1], when combined with the work of Bismut and Freed [2], leads, in the algebraic case, to an improvement of both results concerning the holonomy of determinant line bundles.     

Analytic torsion and holomorphic determinant bundles

In this paper, we derive the main properties of Kähler fibrations. We introduce the associated Levi-Civita superconnection to construct analytic torsion forms for holomorphic direct images. These forms generalize in any degree the analytic torsion of Ray and Singer. In the case of acyclic complexes of holomorphic Hermitian vector bundles, such forms are calculated by means of Bott-Chern classes.Supported by NSF Grant DMS 850248 and by the Sloan Foundation     

Potential drugs and nondrugs: prediction and identification of important structural features

Using decision trees, a model to discriminate between potential drugs and nondrugs has been developed. Compounds from the Available Chemical Directory and the World Drug Index databases were used as training set; the molecular structures were represented using extended atom types. The error rate on an independent validation data set is 17.4%. The number of false negatives can be reduced by penalizing the misclassification of drugs so that 92 out of 100 potential drugs are correctly recognized. At the same time, 34 out of 100 nondrugs are classified as potential drugs. The predictions of the model can be used to guide the purchase or selection of compounds for biological screening or the design of combinatorial libraries. The visualization of the generated models in the form of colored trees allowed us to identify a few, surprisingly simple features that explain the most significant differences between drugs and nondrugs in the training set: Just by testing the presence of hydroxyl, tertiary or secondary amino, carboxyl, phenol, or enol groups, already three quarters of all drugs could be correctly recognized. The nondrugs, on the other hand, are characterized by their aromatic nature with a low content of functional groups besides halogens. The general applicability of the model is shown by the predictions made for several Organon databases.     

Sulfur K-edge XANES study of dihydrolipoic acid capped gold nanoparticles: dihydrolipoic acid is bound by both sulfur ends

Dihydrolipoic acid (DHLA) capped gold nanoparticles (Au@DHLA) are characterized in solid and liquid states by sulfur K-edge XANES spectroscopy; it clearly shows that DHLA is anchored to gold thanks to both sulfur ends.     

Dosage spectrophotométrique de traces de chrome,concentrées a l'oxine fondue

A method is described for the determination of Cr in aqueous solutions. It is based on the formation of Cr(III) oxinate, its extraction by means of molten oxine and the spectrophotometric measurement of the chloroform solution at 420 nm. The method is relatively specific and the sensitivity is about 10^?3 ppm. Several examples of application to sodium compounds are presented.     

Development and validation of an improved algorithm for overlaying flexible molecules

A program for overlaying multiple flexible molecules has been developed. Candidate overlays are generated by a novel fingerprint algorithm, scored on three objective functions (union volume, hydrogen-bond match, and hydrophobic match), and ranked by constrained Pareto ranking. A diverse subset of the best ranked solutions is chosen using an overlay-dissimilarity metric. If necessary, the solutions can be optimised. A multi-objective genetic algorithm can be used to find additional overlays with a given mapping of chemical features but different ligand conformations. The fingerprint algorithm may also be used to produce constrained overlays, in which user-specified chemical groups are forced to be superimposed. The program has been tested on several sets of ligands, for each of which the true overlay is known from protein–ligand crystal structures. Both objective and subjective success criteria indicate that good results are obtained on the majority of these sets.     

Analysis of data fusion methods in virtual screening: similarity and group fusion

In a recent companion paper we have related the operation of simple data fusion rules used in virtual screening to a multiple integral formalism. In this paper we extend these ideas to the analysis of data fusion methods applied to real data. We examine several cases of similarity fusion using different coefficients and different representations and consider the reasons for positive or negative results in terms of the similarity distributions. Results are obtained using the SUM-, MAX- MIN-, and CombMNZ-fusion rules. We also develop a customized fusion rule, which provides an estimate of the optimal possible result for fusing multiple searches of a specific database; this shows that similarity fusion can, in principle, achieve retrieval enhancements even if this is not achieved in practice with current fusion rules. The methods are extended to analyze the comparatively successful results of group fusion with multiple actives, and we provide a rationale for the observed superiority of the MAX-rule over the SUM-rule in this context.     

Manganèse et imagerie de résonance magnétique du développement cérébral

Divalent manganese ion Mn²⁺ is paramagnetic and has played an important role in the history of Nuclear Magnetic Resonance and in Magnetic Resonance imaging (MRI). In another way it can be taken up by neurons as an analog to Ca²⁺. So, particular interest in the use of Mn²⁺ stems from its potential as an MRI contrast for cerebral studies on normal rodent and on experimental models of diseases. This work presents the three major classes of applications of the Manganese-Enhanced Magnetic Resonance Imaging (MEMRI) for brain experimental studies. The utility of MEMRI method for following development of the brain in physiological and pathological states is particularly pointed out.