Similar,or dissimilar,that is the question. How different are methods for comparison of compounds similarity?

Comparison of compounds similarity is one of the main strategies of virtual screening protocols. Both similarity and dissimilarity concepts are of great importance during the search for new active compounds. Similarity is important due to the assumption that underlies the process of searching for new drug candidates: structurally similar compounds should induce similar biological response. On the other hand, we are also interested in dissimilarity, as we usually aim to find structurally novel ligands. In the study, we compared several approaches of evaluating compound similarity. Various representations and metrics were applied and we indicated the rate of variation of the results that can occur when shifting from one strategy to another. We compared both general similarity of datasets using different approaches, as well as examined the changes in the set of nearest neighbors when changing one compound representation into another, and the influence of representation/metric settings on the clustering outcome. We hope that the study will be of great help during the preparation of virtual screening experiments, stressing the need for careful selection of the way, the compound similarity is assessed. The differences in the results that can be obtained via the application of particular strategy can significantly influence the outcome of comparison studies; therefore, its settings should be carefully selected beforerunning the comparison.     

Laplacian Operators and Radon Transforms on Grassmann Graphs

Let Ω be a vector space over a finite field with q elements. Let G denote the general linear group of automorphisms of Ω and let us consider the left regular representation associated with the natural action of G on the set X of linear subspaces of Ω. In this paper we study a natural basis B of the algebra End_G(L ₂(X)) of intertwining maps on L ₂(X). By using a Laplacian operator on Grassmann graphs, we identify the kernels in B as solutions of a basic hypergeometric difference equation. This provides two expressions for these kernels. One in terms of the q-Hahn polynomials and the other by means of a Rodrigues type formula. Finally, we obtain a useful product formula for the mappings in B. We give two different proofs. One uses the theory of classical hypergeometric polynomials and the other is supported by a characterization of spherical functions in finite symmetric spaces. Both proofs require the use of certain associated Radon transforms.     

Invariants de classes : exemples de non-annulation en dimension supérieure

The so-called class-invariant homomorphism ψ measures the Galois module structure of torsors—under a finite flat group scheme G—which lie in the image of a coboundary map associated to an isogeny between (Néron models of) abelian varieties with kernel G. When the varieties are elliptic curves with semi-stable reduction and the order of G is coprime to 6, it is known that the homomorphism ψ vanishes on torsion points. In this paper, using Weil restrictions of elliptic curves, we give the construction, for any prime number p > 2, of an abelian variety A of dimension p endowed with an isogeny (with kernel μ _p ) whose coboundary map is surjective. In the case when A has rank zero and the p-part of the Picard group of the base is non-trivial, we obtain examples where ψ does not vanish on torsion points.

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Résumé  Le class-invariant homomorphism permet de mesurer la structure galoisienne des torseurs—sous un schéma en groupes fini et plat G—qui sont dans l’image du cobord associé à une isogénie, de noyau G, entre des (modèles de Néron de) variétés abéliennes. Quand les variétés sont des courbes elliptiques à réduction semi-stable et que l’ordre de G est premier à 6, on sait que cet homomorphisme s’annule sur les points de torsion. Dans cet article, en nous servant de restrictions de Weil de courbes elliptiques, nous construisons, pour tout nombre premier p > 2, une variété abélienne A de dimension p munie d’une isogénie (de noyau μ _p ) dont le cobord est surjectif. Si A est de rang nul, et si la p-partie du groupe de Picard de la base est non triviale, nous obtenons ainsi un exemple où le class-invariant homomorphism ne s’annule pas sur les points de torsion.

     

On special rational curves in Grassmannians

Numerical and geometric characterizations, among all morphisms , of those which are -equivalent to the canonical morphism induced by the Morita equivalence –, are presented. The author was partially supported by KBN grants 1P03A 036 26 and 115/E-343/SPB/6.PR UE/DIE 50/2005-2008. Received: 10 September 2005     

Explicit Mumford isomorphism for hyperelliptic curves

Using an explicit version of the Mumford isomorphism on the moduli space of hyperelliptic curves we derive a closed formula for the Arakelov-Green function of a hyperelliptic Riemann surface evaluated at its Weierstrass points.     

Inclusion isotonicity of circular complex centered forms

This paper presents a proof for the fact that the circular complex centered form is inclusion isotone for arbitrary analytic functions.     

Variational principles and convergence of finite element approximations of a holonomic elastic-plastic problem

Summary It is shown that a boundary-value problem based on a holonomic elastic-plastic constitutive law may be formulated equivalently as a variational inequality of the second kind. A regularised form of the problem is analysed, and finite element approximations are considered. It is shown that solutions based on finite element approximation of the regularised problem converge.     

Arbitrage possibilities in Bessel processes and their relations to local martingales

Summary We show that, if we allow general admissible integrands as trading strategies, the three dimensional Bessel process, Bes³, admits arbitrage possibilities. This is in contrast with the fact that the inverse process is a local martingale and hence is arbitrage free. This leads to some economic interpretation for the analysis of the property of arbitrage in foreign exchange rates. This notion (relative to general admissible integrands) does depend on the fact, which of the two currencies under consideration is chosen as numéraire. The results rely on a general construction of strictly positive local martingales. The construction is related to the Föllmer measure of a positive super-martingale.Part of this research was supported by the European Community Stimulation Plan for Economic Science contract Number SPES-CT91-0089     

Efficient nonparametric estimation of distribution density in the basis of algebraic polynomials

A nonparametric estimatef ^* of an unknown distribution densityf W is called locally minimax iff it is minimax for all not too small neighborhoodsW _g ,g W, simultaneously, whereW is some dense subset ofW. Radaviius and Rudzkis proved the existence of such an estimate under some general conditions. However, the construction of the estimate is rather complicated. In this paper, a new estimate is proposed. This estimate is locally minimax under some additional assumptions which usually hold for orthobases of algebraic polynomial and is almost as simple as the linear projective estimate. Thus, it takes a form convenient for the construction of an adaptive estimator, which does not usea-priori information about the smoothness of the density. The adaptive estimation problem is briefly discussed and an unknown density fitting by Jacobi polynomials is investigated more explicitly.