Investigation of the dynamical structures of double-chain deoxyribonucleic acid model in biological sciences.

The present research investigates the double-chain deoxyribonucleic acid model, which is important for the transfer and retention of genetic material in biological domains. This model is composed of two lengthy uniformly elastic filaments, that stand in for a pair of polynucleotide chains of the deoxyribonucleic acid molecule joined by hydrogen bonds among the bottom combination, demonstrating the hydrogen bonds formed within the chain's base pairs. The modified extended Fan sub equation method effectively used to explain the exact travelling wave solutions for the double-chain deoxyribonucleic acid model. Compared to the earlier, now in use methods, the previously described modified extended Fan sub equation method provide more innovative, comprehensive solutions and are relatively straightforward to implement. This method transforms a non-linear partial differential equation into an ODE by using a travelling wave transformation. Additionally, the study yields both single and mixed non-degenerate Jacobi elliptic function type solutions. The complexiton, kink wave, dark or anti-bell, V, anti-Z and singular wave shapes soliton solutions are a few of the creative solutions that have been constructed utilizing modified extended Fan sub equation method that can offer details on the transversal and longitudinal moves inside the DNA helix by freely chosen parameters. Solitons propagate at a consistent rate and retain their original shape. They are widely used in nonlinear models and can be found everywhere in nature. To help in understanding the physical significance of the double-chain deoxyribonucleic acid model, several solutions are shown with graphics in the form of contour, 2D and 3D graphs using computer software Mathematica 13.2. All of the requisite constraint factors that are required for the completed solutions to exist appear to be met. Therefore, our method of strengthening symbolic computations offers a powerful and effective mathematical tool for resolving various moderate nonlinear wave problems. The findings demonstrate the system's potentially very rich precise wave forms with biological significance. The fundamentals of double-chain deoxyribonucleic acid model diffusion and processing are demonstrated by this work, which marks a substantial development in our knowledge of double-chain deoxyribonucleic acid model movements.

A Hybrid Framework of Dual-Domain Signal Restoration and Multi-depth Feature Reinforcement for Low-Dose Lung CT Denoising.

Low-dose computer tomography (LDCT) has been widely used in medical diagnosis. Various denoising methods have been presented to remove noise in LDCT scans. However, existing methods cannot achieve satisfactory results due to the difficulties in (1) distinguishing the characteristics of structures, textures, and noise confused in the image domain, and (2) representing local details and global semantics in the hierarchical features. In this paper, we propose a novel denoising method consisting of (1) a 2D dual-domain restoration framework to reconstruct noise-free structure and texture signals separately, and (2) a 3D multi-depth reinforcement U-Net model to further recover image details with enhanced hierarchical features. In the 2D dual-domain restoration framework, the convolutional neural networks are adopted in both the image domain where the image structures are well preserved through the spatial continuity, and the sinogram domain where the textures and noise are separately represented by different wavelet coefficients and processed adaptively. In the 3D multi-depth reinforcement U-Net model, the hierarchical features from the 3D U-Net are enhanced by the cross-resolution attention module (CRAM) and dual-branch graph convolution module (DBGCM). The CRAM preserves local details by integrating adjacent low-level features with different resolutions, while the DBGCM enhances global semantics by building graphs for high-level features in intra-feature and inter-feature dimensions. Experimental results on the LUNA16 dataset and 2016 NIH-AAPM-Mayo Clinic LDCT Grand Challenge dataset illustrate the proposed method outperforms the state-of-the-art methods on removing noise from LDCT images with clear structures and textures, proving its potential in clinical practice.

MSSPA-GC: Multi-Scale Shape Prior Adaptation with 3D Graph Convolutions for Category-Level Object Pose Estimation.

Category-level object pose estimation aims to predict the 6D object pose and size of arbitrary objects from known categories. It remains a challenge due to the large intra-class shape variation. Recently, the introduction of the shape prior adaptation mechanism into the normalized canonical coordinates (i.e., NOCS) reconstruction process has been shown to be effective in mitigating the intra-class shape variation. However, existing shape prior adaptation methods simply map the observed point cloud to the normalized object space, and the extracted object descriptors are not sufficient for the perception of the object pose. As a result, they fail to predict the pose of objects with complex geometric structures (e.g., cameras). To this end, this paper proposes a novel shape prior adaption method named MSSPA-GC for category-level object pose estimation. Specifically, our main network takes the observed instance point cloud converted from the RGB-D image and the prior shape point cloud pre-trained on the object CAD models as inputs. Then, a novel 3D graph convolution network and a PointNet-like MLP network are designed to extract pose-aware object features and shape-aware object features from these two inputs, respectively. After that, the two-stream object features are aggregated through a multi-scale feature propagation mechanism to generate comprehensive 3D object descriptors that maintain both pose-sensitive geometric stability and intra-class shape consistency. Finally, by leveraging object descriptors aware of both object pose and shape when reconstructing the NOCS coordinates, our approach elegantly achieves state-of-the-art performance on the widely used REAL275 and CAMERA25 datasets using only 25% of the parameters compared with existing shape prior adaptation models. Moreover, our method also exhibits decent generalization ability on the unconstrained REDWOOD75 dataset.

3DGT-DDI: 3D graph and text based neural network for drug-drug interaction prediction.

MOTIVATION: Drug-drug interactions (DDIs) occur during the combination of drugs. Identifying potential DDI helps us to study the mechanism behind the combination medication or adverse reactions so as to avoid the side effects. Although many artificial intelligence methods predict and mine potential DDI, they ignore the 3D structure information of drug molecules and do not fully consider the contribution of molecular substructure in DDI. RESULTS: We proposed a new deep learning architecture, 3DGT-DDI, a model composed of a 3D graph neural network and pre-trained text attention mechanism. We used 3D molecular graph structure and position information to enhance the prediction ability of the model for DDI, which enabled us to deeply explore the effect of drug substructure on DDI relationship. The results showed that 3DGT-DDI outperforms other state-of-the-art baselines. It achieved an 84.48% macro F1 score in the DDIExtraction 2013 shared task dataset. Also, our 3D graph model proves its performance and explainability through weight visualization on the DrugBank dataset. 3DGT-DDI can help us better understand and identify potential DDI, thereby helping to avoid the side effects of drug mixing. AVAILABILITY: The source code and data are available at https://github.com/hehh77/3DGT-DDI.

Automatic 3-D segmentation and volumetric light fluence correction for photoacoustic tomography based on optimal 3-D graph search.

Preclinical imaging with photoacoustic tomography (PAT) has attracted wide attention in recent years since it is capable of providing molecular contrast with deep imaging depth. The automatic extraction and segmentation of the animal in PAT images is crucial for improving image analysis efficiency and enabling advanced image post-processing, such as light fluence (LF) correction for quantitative PAT imaging. Previous automatic segmentation methods are mostly two-dimensional approaches, which failed to conserve the 3-D surface continuity because the image slices were processed separately. This discontinuity problem further hampers LF correction, which, ideally, should be carried out in 3-D due to spatially diffused illumination. Here, to solve these problems, we propose a volumetric auto-segmentation method for small animal PAT imaging based on the 3-D optimal graph search (3-D GS) algorithm. The 3-D GS algorithm takes into account the relation among image slices by constructing a 3-D node-weighted directed graph, and thus ensures surface continuity. In view of the characteristics of PAT images, we improve the original 3-D GS algorithm on graph construction, solution guidance and cost assignment, such that the accuracy and smoothness of the segmented animal surface were guaranteed. We tested the performance of the proposed method by conducting in vivo nude mice imaging experiments with a commercial preclinical cross-sectional PAT system. The results showed that our method successfully retained the continuous global surface structure of the whole 3-D animal body, as well as smooth local subcutaneous tumor boundaries at different development stages. Moreover, based on the 3-D segmentation result, we were able to simulate volumetric LF distribution of the entire animal body and obtained LF corrected PAT images with enhanced structural visibility and uniform image intensity.

Three-Dimensional Graph Matching to Identify Secondary Structure Correspondence of Medium-Resolution Cryo-EM Density Maps.

Cryo-electron microscopy (cryo-EM) is a structural technique that has played a significant role in protein structure determination in recent years. Compared to the traditional methods of X-ray crystallography and NMR spectroscopy, cryo-EM is capable of producing images of much larger protein complexes. However, cryo-EM reconstructions are limited to medium-resolution (~4-10 Å) for some cases. At this resolution range, a cryo-EM density map can hardly be used to directly determine the structure of proteins at atomic level resolutions, or even at their amino acid residue backbones. At such a resolution, only the position and orientation of secondary structure elements (SSEs) such as α-helices and ß-sheets are observable. Consequently, finding the mapping of the secondary structures of the modeled structure (SSEs-A) to the cryo-EM map (SSEs-C) is one of the primary concerns in cryo-EM modeling. To address this issue, this study proposes a novel automatic computational method to identify SSEs correspondence in three-dimensional (3D) space. Initially, through a modeling of the target sequence with the aid of extracting highly reliable features from a generated 3D model and map, the SSEs matching problem is formulated as a 3D vector matching problem. Afterward, the 3D vector matching problem is transformed into a 3D graph matching problem. Finally, a similarity-based voting algorithm combined with the principle of least conflict (PLC) concept is developed to obtain the SSEs correspondence. To evaluate the accuracy of the method, a testing set of 25 experimental and simulated maps with a maximum of 65 SSEs is selected. Comparative studies are also conducted to demonstrate the superiority of the proposed method over some state-of-the-art techniques. The results demonstrate that the method is efficient, robust, and works well in the presence of errors in the predicted secondary structures of the cryo-EM images.

Formulation and Evaluation of Enteric Coated Elementary Osmotic Tablets of Aceclofenac

Objectives: This study aimed to develop a controlled drug delivery device for aceclofenac, a non-steroidal anti-inflammatory drug. Therefore, the agent was projected to develop an osmotic pump with enteric coating. The strength of the semipermeable membrane was improved by optimizing the formulation of the device, which can control the drug release over a prolonged period of time. Materials and Methods: The formulations were designed and optimized by using the statistical design of experiment followed by 32 factorial design to discover the best formulation. Several evaluation tests were performed to assess the physical parameters of the formulations. The percentage drug release of the formulations was observed for up to 9 h. Results: The model 3D graph analysis indicated that as an osmogen, a higher percentage of potassium chloride was utilized more effectively than mannitol for the rapid dissolution of osmotic tablets. The optimized formulation can release 88.60±0.02% up to 9 h. The accelerated stability study confirmed that the optimized formulation was stable. Conclusion: The formulated osmotic tablets of aceclofenac were therapeutically safe and effective and did not release any drug content in the simulated gastric medium for a predetermined time.

Rotational Variance-Based Data Augmentation in 3D Graph Convolutional Network.

This work proposes the data augmentation by molecular rotation, with consideration that the protein-ligand binding events are rotation-variant. As a proof-of-concept, known active (i. e., 1-labeled) ligands to human ß-secretase 1 (BACE-1) are rotated for the generation of 0-labeled data, and the rotation-dependent prediction accuracy of 3D graph convolutional network (3DGCN) is investigated after data augmentation. The data augmentation makes the orientation-recognizing ability of 3DGCN improved significantly in the classification task for BACE-1/ligand binding. Furthermore, the data-augmented 3DGCN has a capability for predicting active ligands from a candidate dataset, via improved performance of orientation recognition, which would be applied to virtual drug screening and discovery.

Characterization of 3D bifurcations in micro-scan and MRA-TOF images of cerebral vasculature for prediction of intra-cranial aneurysms.

An aneurysm is a vascular disorder where ballooning may form in a weakened section of the wall in the blood vessel. The swelling of the aneurysm may lead to its rupture. Intra-cranial aneurysms are the ones presenting the higher risks. If ruptured, the aneurysm may induce a subarachnoid haemorrhage which could lead to premature death or permanent disability. In this study, we are interested in locating and characterizing the bifurcations of the cerebral vascular tree. We use a 3D skeletonization combined with a graph-based approach to detect the bifurcations. In this work, we thus propose a full geometric characterisation of the bifurcations and related arteries. Aside from any genetic predisposition and environmental risk factors, the geometry of the brain vasculature may influence the chance of aneurysm formation. Among the main achievements, in this paper, we propose accurate, predictive 3D measurements of the bifurcations and we furthermore estimate the risk of occurrence of an aneurysm on a given bifurcation.

Automated choroid segmentation of three-dimensional SD-OCT images by incorporating EDI-OCT images.

BACKGROUND AND OBJECTIVE: The measurement of choroidal volume is more related with eye diseases than choroidal thickness, because the choroidal volume can reflect the diseases comprehensively. The purpose is to automatically segment choroid for three-dimensional (3D) spectral domain optical coherence tomography (SD-OCT) images. METHODS: We present a novel choroid segmentation strategy for SD-OCT images by incorporating the enhanced depth imaging OCT (EDI-OCT) images. The down boundary of the choroid, namely choroid-sclera junction (CSJ), is almost invisible in SD-OCT images, while visible in EDI-OCT images. During the SD-OCT imaging, the EDI-OCT images can be generated for the same eye. Thus, we present an EDI-OCT-driven choroid segmentation method for SD-OCT images, where the choroid segmentation results of the EDI-OCT images are used to estimate the average choroidal thickness and to improve the construction of the CSJ feature space of the SD-OCT images. We also present a whole registration method between EDI-OCT and SD-OCT images based on retinal thickness and Bruch's Membrane (BM) position. The CSJ surface is obtained with a 3D graph search in the CSJ feature space. RESULTS: Experimental results with 768 images (6 cubes, 128 B-scan images for each cube) from 2 healthy persons, 2 age-related macular degeneration (AMD) and 2 diabetic retinopathy (DR) patients, and 210 B-scan images from other 8 healthy persons and 21 patients demonstrate that our method can achieve high segmentation accuracy. The mean choroid volume difference and overlap ratio for 6 cubes between our proposed method and outlines drawn by experts were -1.96µm3 and 88.56%, respectively. CONCLUSIONS: Our method is effective for the 3D choroid segmentation of SD-OCT images because the segmentation accuracy and stability are compared with the manual segmentation.

T1rho mapping of entire femoral cartilage using depth- and angle-dependent analysis.

OBJECTIVES: To create and evaluate normalized T1rho profiles of the entire femoral cartilage in healthy subjects with three-dimensional (3D) angle- and depth-dependent analysis. METHODS: T1rho images of the knee from 20 healthy volunteers were acquired on a 3.0-T unit. Cartilage segmentation of the entire femur was performed slice-by-slice by a board-certified radiologist. The T1rho depth/angle-dependent profile was investigated by partitioning cartilage into superficial and deep layers, and angular segmentation in increments of 4° over the length of segmented cartilage. Average T1rho values were calculated with normalized T1rho profiles. Surface maps and 3D graphs were created. RESULTS: T1rho profiles have regional and depth variations, with no significant magic angle effect. Average T1rho values in the superficial layer of the femoral cartilage were higher than those in the deep layer in most locations (p < 0.05). T1rho values in the deep layer of the weight-bearing portions of the medial and lateral condyles were lower than those of the corresponding non-weight-bearing portions (p < 0.05). Surface maps and 3D graphs demonstrated that cartilage T1rho values were not homogeneous over the entire femur. CONCLUSIONS: Normalized T1rho profiles from the entire femoral cartilage will be useful for diagnosing local or early T1rho abnormalities and osteoarthritis in clinical applications. KEY POINTS: • T1rho profiles are not homogeneous over the entire femur. • There is angle- and depth-dependent variation in T1rho profiles. • There is no influence of magic angle effect on T1rho profiles. • Maps/graphs might be useful if several difficulties are solved.

A supervoxel-based segmentation method for prostate MR images.

Accurate segmentation of the prostate has many applications in prostate cancer diagnosis and therapy. In this paper, we propose a "Supervoxel" based method for prostate segmentation. The prostate segmentation problem is considered as assigning a label to each supervoxel. An energy function with data and smoothness terms is used to model the labeling process. The data term estimates the likelihood of a supervoxel belongs to the prostate according to a shape feature. The geometric relationship between two neighboring supervoxels is used to construct a smoothness term. A three-dimensional (3D) graph cut method is used to minimize the energy function in order to segment the prostate. A 3D level set is then used to get a smooth surface based on the output of the graph cut. The performance of the proposed segmentation algorithm was evaluated with respect to the manual segmentation ground truth. The experimental results on 12 prostate volumes showed that the proposed algorithm yields a mean Dice similarity coefficient of 86.9%±3.2%. The segmentation method can be used not only for the prostate but also for other organs.

Graph-based sampling for approximating global helical topologies of RNA.

A current challenge in RNA structure prediction is the description of global helical arrangements compatible with a given secondary structure. Here we address this problem by developing a hierarchical graph sampling/data mining approach to reduce conformational space and accelerate global sampling of candidate topologies. Starting from a 2D structure, we construct an initial graph from size measures deduced from solved RNAs and junction topologies predicted by our data-mining algorithm RNAJAG trained on known RNAs. We sample these graphs in 3D space guided by knowledge-based statistical potentials derived from bending and torsion measures of internal loops as well as radii of gyration for known RNAs. Graph sampling results for 30 representative RNAs are analyzed and compared with reference graphs from both solved structures and predicted structures by available programs. This comparison indicates promise for our graph-based sampling approach for characterizing global helical arrangements in large RNAs: graph rmsds range from 2.52 to 28.24 Å for RNAs of size 25-158 nucleotides, and more than half of our graph predictions improve upon other programs. The efficiency in graph sampling, however, implies an additional step of translating candidate graphs into atomic models. Such models can be built with the same idea of graph partitioning and build-up procedures we used for RNA design.