Background: Huge amounts of molecular interaction data are continuously produced and stored in public databases. Although many bioinformatics tools have been proposed in the literature for their analysis, based on their modeling through different types of biological networks, several problems still remain unsolved when the problem turns on a large scale.
Results: We propose DIAMIN, that is, a high-level software library to facilitate the development of applications for the efficient analysis of large-scale molecular interaction networks. DIAMIN relies on distributed computing, and it is implemented in Java upon the framework Apache Spark. It delivers a set of functionalities implementing different tasks on an abstract representation of very large graphs, providing a built-in support for methods and algorithms commonly used to analyze these networks. DIAMIN has been tested on data retrieved from two of the most used molecular interactions databases, resulting to be highly efficient and scalable. As shown by different provided examples, DIAMIN can be exploited by users without any distributed programming experience, in order to perform various types of data analysis, and to implement new algorithms based on its primitives.
Conclusions: The proposed DIAMIN has been proved to be successful in allowing users to solve specific biological problems that can be modeled relying on biological networks, by using its functionalities. The software is freely available and this will hopefully allow its rapid diffusion through the scientific community, to solve both specific data analysis and more complex tasks.
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http://dx.doi.org/10.1186/s12859-022-05026-w | DOI Listing |
Nanotechnology
January 2025
Institute of Nano Science and Technology, Knowledge City, Sector 81, Mohali, 140306, INDIA.
This study investigates simple acetylenes substituted with phenylurea as a constant H-bonding unit (Alk-R) and varied hydrophobic units (R = H, Phenyl (Ph), Phenylacetylene (PA), Ph-NMe2) to understand self-assembly properties driven by synergistic non-covalent interactions. Our observations reveal hierarchical self-assembled fibrillar networks with luminescent needles, fibers, and flowers on nano- to micro-meter scales. Subtle changes in substituents led to significant differences: H, Ph, PA, and Ph-NMe2 produced needle-like crystals, dendritic nanofibers, microflakes, and no self-assembly, respectively.
View Article and Find Full Text PDFJ Phys Chem A
January 2025
Department of Chemistry and Biochemistry, Shahrood Branch, Islamic Azad University, 36714 Shahrood, Iran.
This study investigates the nature and interplay of noncovalent interactions (NCIs)─tetrel bonds (TB), hydrogen bonds (HB), and halogen bonds (XB)─in molecular assemblies formed between trifluorogermyl hypochlorite (FGeOCl) and hydrogen cyanide (HCN). Using a combination of high-level computational methods, we explored the geometric, energetic, and electronic properties of dimers, trimers, and tetramers formed in different molar ratios of interacting reagents. Various analyses reveal a significant cooperativity between TB and HB, which mutually reinforce each other, while XB interactions are diminished in the presence of TB and HB.
View Article and Find Full Text PDFJ Chem Inf Model
January 2025
Geneis (Beijing) Co. Ltd., Beijing 100102, China.
Identification of potential drug-target interactions (DTIs) is a crucial step in drug discovery and repurposing. Although deep learning effectively deciphers DTIs, most deep learning-based methods represent drug features from only a single perspective. Moreover, the fusion method of drug and protein features needs further refinement.
View Article and Find Full Text PDFJ Am Chem Soc
January 2025
Department of Chemistry, School of Science, Tianjin University, Tianjin 300072, China.
Electrocatalytic dehalogenative deuteration is a sustainable method for precise deuteration, whereas its Faradaic efficiency (FE) is limited by a high overpotential and severe D evolution reaction (DER). Here, Cu site-adjusted adsorption and crown ether-reconfigured interfacial DO are reported to cooperatively increase the FE of dehalogenative deuteration up to 84% at -100 mA cm. Cu sites strengthen the adsorption of aryl iodides, promoting interfacial mass transfer and thus accelerating the kinetics toward dehalogenative deuteration.
View Article and Find Full Text PDFSci Signal
January 2025
Centro de Biología Molecular Severo Ochoa, Consejo Superior de Investigaciones Científicas, Universidad Autónoma de Madrid, 28049 Madrid, Spain.
The small GTPase R-RAS2 regulates homeostatic proliferation and survival of T and B lymphocytes and, when present in high amounts, drives the development of B cell chronic lymphocytic leukemia. In normal and leukemic lymphocytes, R-RAS2 constitutively binds to antigen receptors through their immunoreceptor tyrosine-based activation motifs (ITAMs) and promotes tonic activation of the phosphatidylinositol 3-kinase (PI3K) signaling pathway. Here, we examined the molecular mechanisms underlying this direct interaction and its consequences for R-RAS2 activity.
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