MOTIVATION The ability to accurately measure structural similarities among small molecules is important for many analysis routines in drug discovery and chemical genomics. Algorithms used for this purpose include fragment-based fingerprint and graph-based maximum common substructure (MCS) methods. MCS approaches provide one of the most accurate similarity measures. However, their rigid matching...

One of the most common pathologies that occurs in static deformities anterior joint foot is valgus deformity first toe. Distal or diaphyseal osteotomies are used for mild degrees, and proximal severe ones. Spikes, screws plates with angular stability often to fix bone fragments. Purpose - help biomechanical studies, study stress-deformed state model different options osteosynthesis metatarsal a...

Four hydroxynitrates (R(OH)R’ONO2) representative of atmospheric volatile organic compound (VOC) oxidation products were synthesized, nebulized and sampled into an Aerodyne High Resolution Time of Flight Aerosol Mass Spectrometer (HR-ToF-AMS). The resulting mass spectrum was used to evaluate calibration factors for elemental analysis of organic nitrates by AMS, and to determine the distribution...

We have characterised two restriction fragments, isolated from a "shotgun" collection of human DNA, which function as autonomously replicating sequences (ARSs) in Saccharomyces cerevisiae. Functional domains of these fragments have been defined by subcloning and exonuclease (BAL 31) deletion analysis. Both fragments contain two spatially distinct domains. One is essential for high frequency tra...

We introduce a model for bidirectional retrieval of images and sentences through a deep, multi-modal embedding of visual and natural language data. Unlike previous models that directly map images or sentences into a common embedding space, our model works on a finer level and embeds fragments of images (objects) and fragments of sentences (typed dependency tree relations) into a common space. W...

It is known that the function of a protein is determined by its structure. Thus, structural similarity between proteins plays an important role as a good predictor of functional similarity. Many methods focus on solving the protein structure alignment problem. In this paper, we propose a graph-based approach to measure the similarity of two proteins. We first transfer a protein into a labeled g...

The maximum common subtree isomorphism problem asks for the largest possible isomorphism between subtrees of two given input trees. This problem is a natural restriction of the maximum common subgraph problem, which is NP-hard in general graphs. Confining to trees renders polynomial time algorithms possible and is of fundamental importance for approaches on more general graph classes. Various v...

In this paper we characterize a mathematical model called Maximum Common Subelement (MCS) Model and prove the existence of four different metrics on such model. We generalize metrics on graphs previously proposed in the literature and identify new ones by showing three different examples of MCS Models on graphs based on (1) subgraphs, (2) induced subgraphs and (3) an extended notion of subgraph...

The maximum common embedded subtree problem, which generalizes the minor containment problem on trees, is reduced for ordered trees to a variant of the longest common subsequence problem. While the maximum common embedded subtree problem is known to be APX-hard for unordered trees, an exact solution for ordered trees can be found in polynomial time. In this paper, the longest common balanced se...

Arranging similar structures in clusters is one of the typical tasks of modern Chemoinformatics with high impact in HTS follow-up, generation of structure activity relationships (SAR) and selection of starting points for compound optimisation. Methods for cluster generation are as diverse as the structures which they are applied to [1], may they be e.g. similarityor substructure-based. Typicall...