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.     

Hamilton's equations for constrained dynamical systems

We derive expressions for the conjugate momenta and the Hamiltonian for classical dynamical systems subject to holonomic constraints. We give an algorithm for correcting deviations of the constraints arising in numerical solution of the equations of motion. We obtain an explicit expression for the momentum integral for constrained systems.     

具有σ点有限cfp网的空间

本文研究了度量空间的象,引进诱导紧覆盖弱紧映射,建立了具有σ点有限cfp网的空间与度量空间之间的联系,将完善"映射与空间"理论.     

Existence of extremal metrics on almost homogeneous manifolds of cohomogeneity one —IV

This paper is the first of a series of papers in which we generalize our results in (Asian J. of Math. 4, 817–830 (2000); J. Geom. Anal. 12, 63–79 (2002); Intern. J. Math. 14, 259–287 (2003)) to the general complex compact almost homogeneous manifolds of real cohomogeneity one. In this paper we deal with the exceptional case of the G ₂ action (Cf. Intern. J. Math. 14, 259–287 (2003), p. 285). In particular, we prove the existence of Kähler-Einstein metric on this manifold.     

Certain condition on the second fundamental form of CR submanifolds of maximal CR dimension of complex Euclidean space

We treat m-dimensional real submanifolds M of complex space forms ̿M when the maximal holomorphic tangent subspace is (m−1)-dimensional. On these manifolds there exists an almost contact structure F which is naturally induced from the ambient space and in this paper we study the condition h(FX,Y)−h(X,FY) = g(FX,Y)η, η∊ T⊥(M), on the structure F and on the second fundamental form h of these submanifolds. Especially when the ambient space ̿M is a complex Euclidean space, we obtain a complete classification of submanifolds M which satisfy these conditions.Mathematics Subject Classifications (2000): 53C15, 53C40, 53B20.     

一类Reinhardt域的群不变函数与不变Kahler度量

本文把［１］的结果推广到更广泛的一类Ｒｅｉｎｈａｒｄｔ域Ｄ＝Ｄ（ｋ１ｋ２…ｋｐ）　Ｃ（１≤ｐ＜ｎ），即利用Ｄ的解析自同构群Ａｕｔ（Ｄ）下不变函数给出了域Ｄ在Ａｕｔ（Ｄ）下不变的Ｋａｈｌｅｒ度量．     

On lower bounds for theL 2-Wasserstein metric in a Hilbert space

We provide two families of lower bounds for theL ²-Wasserstein metric in separable Hilbert spaces which depend on the basis chosen for the space. Then we focus on one of these families and we provide a necessary and sufficient condition for the supremum in it to be attained. In the finite dimensional case, we identify the basis which provides the most accurate lower bound in the family.Research partially supported by the Spanish DGICYT under grants PB91-0306-02-00, 01 and 02.     

芬斯勒射影几何中的Ricci曲率

本文研究了保持Ricci曲率不变的Finsler射影变换。给定一个紧致无边的n维可微流形M，证明了：对于一个从M上的Berwald度量到Riemann度量的C-射影变换，如果Berwald度量的Ricci曲率关于Riemann度量的迹不超过Riemann度量的标量曲率，则该射影变换是平凡的。     

The Geodesics of Metric Connections with Vectorial Torsion

The present note deals with the dynamics of metric connections with vectorial torsion, as already described by E. Cartan in 1925. We show that the geodesics of metric connections with vectorial torsion defined by gradient vector fields coincide with the Levi-Civita geodesics of a conformally equivalent metric. By pullback, this yields a systematic way of constructing invariants of motion for such connections from isometries of the conformally equivalent metric, and we explain in as much this result generalizes the Mercator projection which maps sphere loxodromes to straight lines in the plane. An example shows that Beltrami's theorem fails for this class of connections. We then study the system of differential equations describing geodesics in the plane for vector fields which are not gradients, and show among others that the Hopf–Rinow theorem does also not hold in general.     

Quaternionic geometry of matroids

Building on a recent paper [8], here we argue that the combinatorics of matroids are intimately related to the geometry and topology of toric hyperkähler varieties. We show that just like toric varieties occupy a central role in Stanley’s proof for the necessity of McMullen’s conjecture (or g-inequalities) about the classification of face vectors of simplicial polytopes, the topology of toric hyperkähler varieties leads to new restrictions on face vectors of matroid complexes. Namely in this paper we will give two proofs that the injectivity part of the Hard Lefschetz theorem survives for toric hyperkähler varieties. We explain how this implies the g-inequalities for rationally representable matroids. We show how the geometrical intuition in the first proof, coupled with results of Chari [3], leads to a proof of the g-inequalities for general matroid complexes, which is a recent result of Swartz [20]. The geometrical idea in the second proof will show that a pure O-sequence should satisfy the g-inequalities, thus showing that our result is in fact a consequence of a long-standing conjecture of Stanley.