相关论文: Weighted Tanimoto Coefficient for 3D Molecule Stru…
Many datasets exhibit a well-defined structure that can be exploited to design faster search tools, but it is not always clear when such acceleration is possible. Here, we introduce a framework for similarity search based on characterizing…
A method to search for local structural similarities in proteins at atomic resolution is presented. It is demonstrated that a huge amount of structural data can be handled within a reasonable CPU time by using a conventional relational…
Tandem Mass Spectrometry is a cornerstone technique for identifying unknown small molecules in fields such as metabolomics, natural product discovery and environmental analysis. However, certain aspects, such as the probabilistic…
We propose a family of very efficient hierarchical indexing schemes for ungapped, score matrix-based similarity search in large datasets of short (4-12 amino acid) protein fragments. This type of similarity search has importance in both…
Protein tertiary structure defines its functions, classification and binding sites. Similar structural characteristics between two proteins often lead to the similar characteristics thereof. Determining structural similarity accurately in…
Size and shape are critical discriminators between molecular species and states. We describe a micro-chip based high-throughput imaging approach offering rapid and precise determination of molecular properties under native solution…
Similarity search over chemical compound databases is a fundamental task in the discovery and design of novel drug-like molecules. Such databases often encode molecules as non-negative integer vectors, called molecular descriptors, which…
In many applications, we need to measure similarity between nodes in a large network based on features of their neighborhoods. Although in-network node similarity based on proximity has been well investigated, surprisingly, measuring…
Measuring similarities/dissimilarities between atomic structures is important for the exploration of potential energy landscapes. However, the cell vectors together with the coordinates of the atoms, which are generally used to describe…
Many standard structural quantities, such as order parameters and correlation functions, exist for common condensed matter systems, such as spherical and rod-like particles. However, these structural quantities are often insufficient for…
We present a new approach to approximate nearest-neighbor queries in fixed dimension under a variety of non-Euclidean distances. We are given a set $S$ of $n$ points in $\mathbb{R}^d$, an approximation parameter $\varepsilon > 0$, and a…
An RNA molecule is structured on several layers. The primary and most obvious structure is its sequence of bases, i.e. a word over the alphabet {A,C,G,U}. The higher structure is a set of one-to-one base-pairings resulting in a…
Structural quantities such as order parameters and correlation functions are often employed to gain insight into the physical behavior and properties of condensed matter systems. While standard quantities for characterizing structure exist,…
The recent technological progress in acquisition, modeling and processing of 3D data leads to the proliferation of a large number of 3D objects databases. Consequently, the techniques used for content based 3D retrieval has become…
We first develop a descriptor-based representation of atomic environments by devising two local similarity indices defined from an atom-partitioned quantum-chemical descriptor. Then, we employ this representation to explore the size-,…
We developed a method for measuring the similarity between materials, focusing on specific physical properties. The obtained information can be utilized to understand the underlying mechanisms and to support the prediction of the physical…
The latest research of the proportionality of atomic weights of chemical elements made it possible to obtain 3 x 3 matrices for the calculation of information coefficients of proportionality Ip that can be used for 3D modeling of the…
Jaccard Similarity is a very common proximity measurement used to compute the similarity between two asymmetric binary vectors. Jaccard Similarity is the ratio between the 1s (Intersection of two vectors) to 1s (Union of two vectors). This…
This paper provides a new similarity detection algorithm. Given an input set of multi-dimensional data points, where each data point is assumed to be multi-dimensional, and an additional reference data point for similarity finding, the…
Calculations of the magnetic hyperfine structure rely on the input of nuclear properties -- nuclear magnetic moments and nuclear magnetization distributions -- as well as quantum electrodynamic (QED) radiative corrections for high-accuracy…