An approach for molecular similarity/substructure searching based on structural hierarchy matching is proposed. In this approach, small molecules are divided into two categories, acyclic and cyclic forms. The latter are further divided into three str...
When solving real-world problems with complex simulations, utilizing stochastic algorithms integrated with a simulation model appears inefficient. In this study, we compare several hybrid algorithms for optimizing an offshore jacket substructure (JSS...
The presence of dark matter substructure will boost the signatures of dark matter annihilation. We review recent progress on estimates of this subhalo boost factor—a ratio of the luminosity from annihilation in the subhalos to that originating the sm...
The increasing number and complexity of structures containing RNA chains in the Protein Data Bank (PDB) have led to the need for automated structure annotation methods to replace or complement expert visual curation. This is especially true when sear...
The level of ambiguity in describing glycan structure has significantly increased with the upsurge of large-scale glycomics and glycoproteomics experiments. Consequently, an ontology-based model appears as an appropriate solution for navigating these...
For embedding virtual networks into a large scale substrate network, a massive amount of time is needed to search the resource space even if the scale of the virtual network is small. The complexity of searching the candidate resource will be reduced...
Many macromolecules, namely proteins, show functional substructures or epitopes defined by characteristic spatial arrangements of groups of specific atoms or residues. The identification of such substructures in a set of macromolecular 3D-structures...
An open-source software package for creating and operating web-based structure and/or reaction databases is presented. Besides standard search capabilities (text, structure/substructure/similarity), the system offers a fast additional search option,...
RNA structural motifs can be identified using methods that analyze base–base interactions and the conformation of a structure’s backbone; however, these approaches do not necessarily take into consideration the hydrogen bonds that connect...
RNA motif classification is important for understanding structure/function connections and building phylogenetic relationships. Using our coarse-grained RNA-As-Graphs (RAG) representations, we identify recurrent dual graph motifs in experimentally so...
In the ZINC20 database, with the aid of maximum substructure searches, common substructures were obtained from molecules with high-strain-energy and combustion heat values, and further provided domain knowledge on how to design high-energy-density hy...
This paper presents the Lookup Table Regression Model (LTRM) for histogram-valued symbolic data. We first transform the given symbolic data to a numerical data table by the quantile method. Then, under the selected response variable, we apply the Mon...
Searching for economical and practical solutions to increase any transport substructure’s protection and stability is critical for ensuring the long-term viability and adequate load-bearing capacity. Piles are increasingly being used as an economical...
Current antiplatelet therapies have several clinical complications and are mostly irreversible in terms of suppressing platelet activity; hence, there is a need to develop improved therapeutic agents. Previous studies have implicated RhoA in platelet...
Community discovery (CD) under complex networks is a hot discussion issue in network science research. Recently, many evolutionary methods have been introduced to detect communities of networks. However, evolutionary optimization-based community disc...
Metabolite structure identification remains a significant challenge in nontargeted metabolomics research. One commonly used strategy relies on searching biochemical databases using exact mass. However, this approach fails when the database does not c...
By optimizing the fabrication method, copper components featuring (typically contradicting) advantageous electric conductivity and favorable mechanical properties can be acquired. In this study, we subjected conventional electroconductive copper to a...
Marine wind energy business competitiveness is strongly related to offshore substructures and their logistics. With the aim of avoiding oil and gas methodologies to reduce installation costs, some designs make use of multi-floater systems linked by c...
In today’s post-antibiotic era, the search for new antimicrobial compounds is of major importance and nature represents one of the primary sources of bioactive molecules. In this work, through a cheminformatics approach, we clustered an in-hous...
Generally, the high-fidelity finite element models of aero-engines comprise millions of degrees of freedom (DOFs). Although they can provide precise predictions of structural dynamics, the computational cost will be often unaffordable if appropriate...
One possible and natural derivation from the collisionless cold dark matter (CDM) standard cosmological framework is the assumption of the existence of interactions between dark matter (DM) and photons or neutrinos. Such a possible interacting dark m...
One of the strategies in the search for safe and effective analgesic drugs is the design of multitarget analgesics. Such compounds are intended to have high affinity and activity at more than one molecular target involved in pain modulation. In the p...
This study developed an ensemble-learning-based bridge deck defect condition prediction model to help bridge managers make more rational and informed steel bridge deck maintenance decisions. Using the latest data from the NBI database for 2021, this...
The progress made in atomic structure computations has indicated that certain line ratios of forbidden transitions may be slightly different from earlier assumptions. In order to check this theory, we evaluate previous observations of dwarf galaxies...
28 October 2021
This systematic review was aimed at gathering technical and clinical applications of CAD/CAM technology for the preoperative planning of craniofacial implants placement, designing of molds and substructures and fabrication of orbital prostheses. Foll...
Metal compounds abundant on Early Earth are thought to play an important role in the origins of life. Certain iron-sulfur minerals for example, are proposed to have served as primitive metalloenzyme cofactors due to their ability to catalyze organic...
The presence of multiplex edges and sparse links often hampers the efficacy of link prediction (LP) tasks. By harnessing the expressive power of Markov logic network (MLN) formulations, multiplex edges can be unified to enhance LP effectiveness. Howe...
The behavior recorded by an information system is often different from the behavior in the initial model since the business process is constantly changing in actual operation. In order to enable event logs to be replayed well to process the model, th...
The purpose of this systematic review was to investigate the clinical outcomes of frameworks made of different materials in patients with implant-supported full-arch prostheses. A literature search was conducted on MEDLINE, Scopus and Cochrane Librar...
This paper presents a novel method for the prediction of building floor plans based on sparse observations in the absence of measurements. We derive the most likely hypothesis using a maximum a posteriori probability approach. Background knowledge co...
MoStBioDat is a uniform data storage and extraction system with an extensive array of tools for structural similarity measures and pattern matching which is essential to facilitate the drug discovery process. Structure-based database screening has re...
Feature selection is predominantly used in machine learning tasks, such as classification, regression, and clustering. It selects a subset of features (relevant attributes of data points) from a larger set that contributes as optimally as possible to...
The Sardinian population of wild boar (WB, Sus scrofa meridionalis) has evolved on this Mediterranean island since its arrival in Neolithic age. Climate and land use vary across the island; high temperatures and dryness represent limiting factors for...
In silico (quantitative) structure–activity relationship modeling is an approach that provides a fast and cost-effective alternative to assess the genotoxic potential of chemicals. However, one of the limiting factors for model development is t...
In the search for new chemical scaffolds able to afford NLRP3 inflammasome inhibitors, we used a pharmacophore-hybridization strategy by combining the structure of the acrylic acid derivative INF39 with the 1-(piperidin-4-yl)1,3-dihydro-2H-benzo[d]im...
A literature search on plant natural products with antimyeloma activity until the end of 2020 resulted in 92 compounds with effects on at least one human myeloma cell line. Compounds were divided in different compound classes and both their structure...
It is vital to further improve the design of TPV thermal emitters since the energy efficiency of thermophotovoltaic (TPV) systems is still not adequately high. In this paper, we propose a novel evaluator for the optimization of TPV thermal emitters,...
Due to the high impact of semiconductors with respect to many applications for electronics and energy transformation, the search for new compounds and a deep understanding of the structure–property relationship in such materials has a high prio...
This systematic review was aimed at gathering the clinical and technical applications of CAD/CAM technology for craniofacial implant placement and processing of auricular prostheses based on clinical cases. According to the Preferred Reporting Items...
Imidazole alkaloids, a common class of five-membered aromatic heterocyclic compounds, exist widely in plants, animals and marine organisms. Because of imidazole’s extensive and excellent biological and pharmacological activities, it has always...
The search for novel photoprotective substances has become a challenge in cosmeceutical research. Streptomyces-derived compounds can serve as a promising source of photoprotective agents to formulate skin photoprotection products, such as sunscreens....
Background: Breast cancer (BC) is the most common malignancy in females, accounting for the majority of cancer-related deaths worldwide. There is well-established understanding about the effective role of radiotherapy (RT) in BC therapeutic strategie...