Molecular shape is important in both crystallisation and supramolecular assembly, yet its role is not completely understood. We present a computationally efficient scheme to describe and classify the molecular shapes in crystals. The method involves rotation invariant description of Hirshfeld surfaces in terms of of spherical harmonic functions. Hirshfeld surfaces represent the boundaries of a ...

Chemogenomics focuses on the interactions between biologically active molecules and protein targets for drug discovery. Carbohydrates are the most abundant compounds in natural products. Compared with other drugs, the carbohydrate drugs show weaker side effects. Searching for multi-target carbohydrate drugs can be regarded as a solution to improve therapeutic efficacy and safety. In this work, ...

MOTIVATION Unsupervised class discovery in gene expression data relies on the statistical signals in the data to exclusively drive the results. It is often the case, however, that one is interested in constraining the search space to respect certain biological prior knowledge while still allowing a flexible search within these boundaries. RESULTS We develop an approach to semi-supervised clas...

In applying Component-Based Software Engineering (CBSE) techniques to the domain of Distributed Real-time and Embedded (DRE) Systems, there are five critical challenges: 1) discovery of relevant components and resources, 2) specification and modeling of components, 3) exploration and elimination of design assembly options, 4) automated generation of heterogeneous component bridges, and 5) valid...

Multicomponent reactions (MCRs) represent an ideal organic synthesis tool for the rapid construction of complex molecules due to their step and atom economy. Compared to two-component reactions, the development of new MCRs has been greatly limited during the 170 years since the first MCR was reported. Theoretically, the trapping of an active intermediate generated from two components by a third...

In component based software engineering, the quality of the produced software directly depends on the quality of the components involved. As component quality measurement is gaining attention, discovery of good quality components is an advancing topic. This paper presents a new metric for component assessment. The contribution of this paper is threefold. First, we define the Reuse Frequency of ...

Proteomics enables understanding the composition, structure, function and interactions of the entire protein complement of a cell, a tissue, or an organism under exactly defined conditions. Some factors such as stress or drug effects will change the protein pattern and cause the present or absence of a protein or gradual variation in abundances. Changes in the proteome provide a snapshot of the...

drug addiction is a major social, economic, and hygienic challenge that impacts on all the community and needs serious threat. available treatments are successful only in short-term unless underlying reasons making individuals prone to the phenomenon are not investigated. nowadays, there are some treatment centers which have comprehensive information about addicted people. therefore, given the ...

this work presents a hybrid method for motif discovery in dna sequences. the proposed method called spso-lk, borrows the concept of chebyshev polynomials and uses the stochastic local search to improve the performance of the basic pso algorithm as a motif finder. the chebyshev polynomial concept encourages us to use a linear combination of previously discovered velocities beyond that proposed b...