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Molecular descriptors are widely employed to present molecular characteristics in cheminformatics. Various molecular-descriptor-calculation software programs have been developed. However, users of those programs must contend with several issues, including software bugs, insufficient update frequencies, and software licensing constraints. To address these issues, we propose Mordred, a developed descriptor-calculation software application that can calculate more than 1800 two- and three-dimensional descriptors. It is freely available via GitHub. Mordred can be easily installed and used in the command line interface, as a web application, or as a high-flexibility Python package on all major platforms (Windows, Linux, and macOS). Performance benchmark results show that Mordred is at least twice as fast as the well-known PaDEL-Descriptor and it can calculate descriptors for large molecules, which cannot be accomplished by other software. Owing to its good performance, convenience, number of descriptors, and a lax licensing constraint, Mordred is a promising choice of molecular descriptor calculation software that can be utilized for cheminformatics studies, such as those on quantitative structure–property relationships.

Optical remote sensing is one of the most attractive options for generating crop cover maps because it enables computation of vegetation indices, which are useful for assessing the condition of vegetation. The Sentinel-2A Multispectral Instrument (MSI), which is a multispectral sensor with 13 bands covering the visible, near infrared and short-wave infrared (SWIR) wavelength regions, offers a vast number of vegetation indices. Spectral indices, which are combinations of spectral measurements at different wavelengths, have been used in the previous studies and they sometimes contributed to improve classification accuracies. In this study, 91 published spectral indices were calculated from the MSI data. Additionally, classification algorithms are essential for generating accurate maps and the random forests classifier is one of which possesses the five hyperparameters were applied. The improvements in classification accuracies were confirmed achieving an overall accuracy of 93.1% based on the reflectance at 4 bands and 8 spectral indices.

Drug discovery for a protein target is a laborious and costly process. Deep learning (DL) methods have been applied to drug discovery and successfully generated novel molecular structures, and they can substantially reduce development time and costs. However, most of them rely on prior knowledge, either by drawing on the structure and properties of known molecules to generate similar candidate molecules or extracting information on the binding sites of protein pockets to obtain molecules that can bind to them. In this paper, DeepTarget, an end-to-end DL model, was proposed to generate novel molecules solely relying on the amino acid sequence of the target protein to reduce the heavy reliance on prior knowledge. DeepTarget includes three modules: Amino Acid Sequence Embedding (AASE), Structural Feature Inference (SFI), and Molecule Generation (MG). AASE generates embeddings from the amino acid sequence of the target protein. SFI inferences the potential structural features of the synthesized molecule, and MG seeks to construct the eventual molecule. The validity of the generated molecules was demonstrated by a benchmark platform of molecular generation models. The interaction between the generated molecules and the target proteins was also verified on the basis of two metrics, drug–target affinity and molecular docking. The results of the experiments indicated the efficacy of the model for direct molecule generation solely conditioned on amino acid sequence.

Digital health technologies, including telemedicine, mobile health (mHealth), and remote monitoring, are playing a greater role in medical practice. Safe and accurate management of medical information leads to the advancement of digital health, which in turn results in a number of beneficial effects. Furthermore, mHealth can help lower costs by facilitating the delivery of care and connecting people to their health care providers. Mobile apps help empower patients and health care providers to proactively address medical conditions through near real-time monitoring and treatment, regardless of the location of the patient or the health care provider. Additionally, mHealth data are stored in servers, and consequently, data management that prevents all forms of manipulation is crucial for both medical practice and clinical trials. The aim of this study was to develop and evaluate a tamper-resistant mHealth system using blockchain technology, which enables trusted and auditable computing using a decentralized network. We developed an mHealth system for cognitive behavioral therapy for insomnia using a smartphone app. The volunteer data collected with the app were stored in JavaScript Object Notation format and sent to the blockchain network. Thereafter, we evaluated the tamper resistance of the data against the inconsistencies caused by artificial faults. Electronic medical records collected using smartphones were successfully sent to a private Hyperledger Fabric blockchain network. We verified the data update process under conditions where all the validating peers were running normally. The mHealth data were successfully updated under network faults. We further ensured that any electronic health record registered to the blockchain network was resistant to tampering and revision. The mHealth data update was compatible with tamper resistance in the blockchain network. Blockchain serves as a tamperproof system for mHealth. Combining mHealth with blockchain technology may provide a novel solution that enables both accessibility and data transparency without a third party such as a contract research organization.

The use of deep learning (DL) for the analysis and diagnosis of biomedical and health care problems has received unprecedented attention in the last decade. The technique has recorded a number of achievements for unearthing meaningful features and accomplishing tasks that were hitherto difficult to solve by other methods and human experts. Currently, biological and medical devices, treatment, and applications are capable of generating large volumes of data in the form of images, sounds, text, graphs, and signals creating the concept of big data. The innovation of DL is a developing trend in the wake of big data for data representation and analysis. DL is a type of machine learning algorithm that has deeper (or more) hidden layers of similar function cascaded into the network and has the capability to make meaning from medical big data. Current transformation drivers to achieve personalized health care delivery will be possible with the use of mobile health (mHealth). DL can provide the analysis for the deluge of data generated from mHealth apps. This paper reviews the fundamentals of DL methods and presents a general view of the trends in DL by capturing literature from PubMed and the Institute of Electrical and Electronics Engineers database publications that implement different variants of DL. We highlight the implementation of DL in health care, which we categorize into biological system, electronic health record, medical image, and physiological signals. In addition, we discuss some inherent challenges of DL affecting biomedical and health domain, as well as prospective research directions that focus on improving health management by promoting the application of physiological signals and modern internet technology.

Using smartphones to enroll, obtain consent, and gather self-reported data from patients has the potential to enhance our understanding of disease burden and quantify physiological impact in the real world. It may also be possible to harness integral smartphone sensors to facilitate remote collection of clinically relevant data. We conducted the Patient Rheumatoid Arthritis Data From the Real World (PARADE) observational study using a customized ResearchKit app with a bring-your-own-device approach. Our objective was to assess the feasibility of using an entirely digital approach (social media and smartphone app) to conduct a real-world observational study of patients with rheumatoid arthritis. We conducted this observational study using a customized ResearchKit app with a bring-your-own-device approach. To recruit patients, the PARADE app, designed to guide patients through a series of tasks, was publicized via social media platforms and made available for patients in the United States to download from the Apple App Store. We collected patient-reported data, such as medical history, rheumatoid arthritis-related medications (past and present), and a range of patient-reported outcome measures. We included in the assessment a joint-pain map and a novel objective assessment of wrist range of movement, measured by the smartphone-embedded gyroscope and accelerometer. Within 1 month of recruitment via social media campaigns, 399 participants self-enrolled, self-consented, and provided complete demographic data. Joint pain was the most frequently reported rheumatoid arthritis symptom to bother study participants (344/393, 87.5%). Severe patient-reported wrist pain appeared to be inversely linked with the range of wrist movement measured objectively by the app. At study entry, 292 of 399 participants (73.2%) indicated a preference for participating in a mobile app-based study. The number of participants in the study declined to 45 of 399 (11.3%) at week 12. Despite the declining number of participants over time, the combination of social media and smartphone app with sensor integration was a feasible and cost-effective approach for the collection of patient-reported data in rheumatoid arthritis. Integral sensors within smartphones can be harnessed to provide novel end points, and the novel wrist range of movement test warrants further clinical validation.

The identification of molecular structure is essential for understanding chemical diversity and for developing drug leads from small molecules. Nevertheless, the structure elucidation of small molecules by Nuclear Magnetic Resonance (NMR) experiments is often a long and non-trivial process that relies on years of training. To achieve this process efficiently, several spectral databases have been established to retrieve reference NMR spectra. However, the number of reference NMR spectra available is limited and has mostly facilitated annotation of commercially available derivatives. Here, we introduce DeepSAT, a neural network-based structure annotation and scaffold prediction system that directly extracts the chemical features associated with molecular structures from their NMR spectra. Using only the 1 H- 13 C HSQC spectrum, DeepSAT identifies related known compounds and thus efficiently assists in the identification of molecular structures. DeepSAT is expected to accelerate chemical and biomedical research by accelerating the identification of molecular structures.

Brain tumors (BT) present a considerable global health concern because of their high mortality rates across diverse age groups. A delay in diagnosing BT can lead to death. Therefore, a timely and accurate diagnosis through magnetic resonance imaging (MRI) is crucial. A radiologist makes the final decision to identify the tumor through MRI. However, manual assessments are flawed, time-consuming, and rely on experienced radiologists or neurologists to identify and diagnose a BT. Computer-aided classification models often lack performance and explainability for clinical translation, particularly in neuroscience research, resulting in physicians perceiving the model results as inadequate due to the black box model. Explainable deep learning (XDL) can advance neuroscientific research and healthcare tasks. To enhance the explainability of deep learning (DL) and provide diagnostic support, we propose a new classification and localization model, combining existing methods to enhance the explainability of DL and provide diagnostic support. We adopt a pre-trained visual geometry group (pre-trained-VGG-19), scratch-VGG-19, and EfficientNet model that runs a modified form of the class activation mapping (CAM), gradient-weighted class activation mapping (Grad-CAM) and Grad-CAM++ algorithms. These algorithms, introduced into a convolutional neural network (CNN), uncover a crucial part of the classification and can provide an explanatory interface for diagnosing BT. The experimental results demonstrate that the pre-trained-VGG-19 with Grad-CAM provides better classification and visualization results than the scratch-VGG-19, EfficientNet, and cutting-edge DL techniques regarding visual and quantitative evaluations with increased accuracy. The proposed approach may contribute to reducing the diagnostic uncertainty and validating BT classification.

It has become possible for the new generation of consumer wristbands to classify sleep stages based on multisensory data. Several studies have validated the accuracy of one of the latest models, that is, Fitbit Charge 2, in measuring polysomnographic parameters, including total sleep time, wake time, sleep efficiency (SE), and the ratio of each sleep stage. Nevertheless, its accuracy in measuring sleep stage transitions remains unknown. This study aimed to examine the accuracy of Fitbit Charge 2 in measuring transition probabilities among wake, light sleep, deep sleep, and rapid eye movement (REM) sleep under free-living conditions. The secondary goal was to investigate the effect of user-specific factors, including demographic information and sleep pattern on measurement accuracy. A Fitbit Charge 2 and a medical device were used concurrently to measure a whole night's sleep in participants' homes. Sleep stage transition probabilities were derived from sleep hypnograms. Measurement errors were obtained by comparing the data obtained by Fitbit with those obtained by the medical device. Paired 2-tailed t test and Bland-Altman plots were used to examine the agreement of Fitbit to the medical device. Wilcoxon signed-rank test was performed to investigate the effect of user-specific factors. Sleep data were collected from 23 participants. Sleep stage transition probabilities measured by Fitbit Charge 2 significantly deviated from those measured by the medical device, except for the transition probability from deep sleep to wake, from light sleep to REM sleep, and the probability of staying in REM sleep. Bland-Altman plots demonstrated that systematic bias ranged from 0% to 60%. Fitbit had the tendency of overestimating the probability of staying in a sleep stage while underestimating the probability of transiting to another stage. SE>90% (P=.047) was associated with significant increase in measurement error. Pittsburgh sleep quality index (PSQI)<5 and wake after sleep onset (WASO)<30 min could be associated to significantly decreased or increased errors, depending on the outcome sleep metrics. Our analysis shows that Fitbit Charge 2 underestimated sleep stage transition dynamics compared with the medical device. Device accuracy may be significantly affected by perceived sleep quality (PSQI), WASO, and SE.