Analysis and Visualization of Protein Channels, Tunnels, and Pores with MOLEonline and ChannelsDB 2.0.

Channels, tunnels, and pores serve as pathways for the transport of molecules and ions through protein structures, thus participating to their functions. MOLEonline ( https://mole.upol.cz ) is an interactive web-based tool with enhanced capabilities for detecting and characterizing channels, tunnels, and pores within protein structures. MOLEonline has two distinct calculation modes for analysis of channel and tunnels or transmembrane pores. This application gives researchers rich analytical insights into channel detection, structural characterization, and physicochemical properties. ChannelsDB 2.0 ( https://channelsdb2.biodata.ceitec.cz/ ) is a comprehensive database that offers information on the location, geometry, and physicochemical characteristics of tunnels and pores within macromolecular structures deposited in Protein Data Bank and AlphaFill databases. These tunnels are sourced from manual deposition from literature and automatic detection using software tools MOLE and CAVER. MOLEonline and ChannelsDB visualization is powered by the LiteMol Viewer and Mol* viewer, ensuring a user-friendly workspace. This chapter provides an overview of user applications and usage.

The Digital World of Cytogenetic and Cytogenomic Web Resources.

The dynamic growth of technological capabilities at the cellular and molecular level has led to a rapid increase in the amount of data on the genes and genomes of organisms. In order to store, access, compare, validate, classify, and understand the massive data generated by different researchers, and to promote effective communication among research communities, various genome and cytogenetic online databases have been established. These data platforms/resources are essential not only for computational analyses and theoretical syntheses but also for helping researchers select future research topics and prioritize molecular targets. Furthermore, they are valuable for identifying shared recurrent genomic patterns related to human diseases and for avoiding unnecessary duplications among different researchers. The website interface, menu, graphics, animations, text layout, and data from databases are displayed by a front end on the screen of a monitor or smartphone. A database front-end refers to the user interface or application that enables accessing tabular, structured, or raw data stored in the database. The Internet makes it possible to reach a greater number of users around the world and gives them quick access to information stored in databases. The number of ways of presenting this data by front-ends increases as well. This requires unifying the ways of operating and presenting information by front-ends and ensuring contextual switching between front-ends of different databases. This chapter aims to present selected cytogenetic and cytogenomic Internet resources in terms of obtaining the needed information and to indicate how to increase the efficiency of access to stored information. Through a brief introduction of these databases and by providing examples of their usage in cytogenetic analyses, we aim to bridge the gap between cytogenetics and molecular genomics by encouraging their utilization.

Allele Frequency Net Database.

The allele frequency net database (AFND, http://www.allelefrequencies.net ) is an online web-based repository that contains information on the frequencies of immune-related genes and their corresponding alleles in worldwide human populations. At present, the website contains data from 1784 population samples in more than 14 million individuals from 129 countries on the frequency of genes from different polymorphic regions including data for the human leukocyte antigen (HLA) system. In addition, over the last four years, AFND has also incorporated genotype raw data from 85,000 individuals comprising 215 population samples from 39 countries. Moreover, more population data sets containing next generation sequencing data spanning >3 million individuals have been added. This resource has been widely used in a variety of contexts such as histocompatibility, immunology, epidemiology, pharmacogenetics, epitope prediction algorithms for population coverage in vaccine development, population genetics, among many others. In this chapter, we present an update of the most used searching mechanisms as described in a previous volume and some of the latest developments included in AFND.

MolModa: accessible and secure molecular docking in a web browser.

Molecular docking advances early-stage drug discovery by predicting the geometries and affinities of small-molecule compounds bound to drug-target receptors, predictions that researchers can leverage in prioritizing drug candidates for experimental testing. Unfortunately, existing docking tools often suffer from poor usability, data security, and maintainability, limiting broader adoption. Additionally, the complexity of the docking process, which requires users to execute a series of specialized steps, often poses a substantial barrier for non-expert users. Here, we introduce MolModa, a secure, accessible environment where users can perform molecular docking entirely in their web browsers. We provide two case studies that illustrate how MolModa provides valuable biological insights. We further compare MolModa to other docking tools to highlight its strengths and limitations. MolModa is available free of charge for academic and commercial use, without login or registration, at https://durrantlab.com/molmoda.

Comparative Genomic Analysis of Bacterial Data in BV-BRC: An Example Exploring Antimicrobial Resistance.

As genomic and related data continue to expand, research biologists are often hampered by the computational hurdles required to analyze their data. The National Institute of Allergy and Infectious Diseases (NIAID) established the Bioinformatics Resource Centers (BRC) to assist researchers with their analysis of genome sequence and other omics-related data. Recently, the PAThosystems Resource Integration Center (PATRIC), the Influenza Research Database (IRD), and the Virus Pathogen Database and Analysis Resource (ViPR) BRCs merged to form the Bacterial and Viral Bioinformatics Resource Center (BV-BRC) at https://www.bv-brc.org/ . The combined BV-BRC leverages the functionality of the original resources for bacterial and viral research communities with a unified data model, enhanced web-based visualization and analysis tools, and bioinformatics services. Here we demonstrate how antimicrobial resistance data can be analyzed in the new resource.

PPanG: a precision pangenome browser enabling nucleotide-level analysis of genomic variations in individual genomes and their graph-based pangenome.

Graph-based pangenome is gaining more popularity than linear pangenome because it stores more comprehensive information of variations. However, traditional linear genome browser has its own advantages, especially the tremendous resources accumulated historically. With the fast-growing number of individual genomes and their annotations available, the demand for a genome browser to visualize genome annotation for many individuals together with a graph-based pangenome is getting higher and higher. Here we report a new pangenome browser PPanG, a precise pangenome browser enabling nucleotide-level comparison of individual genome annotations together with a graph-based pangenome. Nine rice genomes with annotations were provided by default as potential references, and any individual genome can be selected as the reference. Our pangenome browser provides unprecedented insights on genome variations at different levels from base to gene, and reveals how the structures of a gene could differ for individuals. PPanG can be applied to any species with multiple individual genomes available and it is available at https://cgm.sjtu.edu.cn/PPanG .

SpatialView: an interactive web application for visualization of multiple samples in spatial transcriptomics experiments.

MOTIVATION: Spatial transcriptomics (ST) experiments provide spatially localized measurements of genome-wide gene expression allowing for an unprecedented opportunity to investigate cellular heterogeneity and organization within a tissue. Statistical and computational frameworks exist that implement robust methods for pre-processing and analyzing data in ST experiments. However, the lack of an interactive suite of tools for visualizing ST data and results currently limits the full potential of ST experiments. RESULTS: To fill the gap, we developed SpatialView, an open-source web browser-based interactive application for visualizing data and results from multiple 10× Genomics Visium ST experiments. We anticipate SpatialView will be useful to a broad array of clinical and basic science investigators utilizing ST to study disease. AVAILABILITY AND IMPLEMENTATION: SpatialView is available at https://github.com/kendziorski-lab/SpatialView (and https://doi.org/10.5281/zenodo.10223907); a demo application is available at https://www.biostat.wisc.edu/˜kendzior/spatialviewdemo/.

SerotoninAI: Serotonergic System Focused, Artificial Intelligence-Based Application for Drug Discovery.

SerotoninAI is an innovative web application for scientific purposes focused on the serotonergic system. By leveraging SerotoninAI, researchers can assess the affinity (pKi value) of a molecule to all main serotonin receptors and serotonin transporters based on molecule structure introduced as SMILES. Additionally, the application provides essential insights into critical attributes of potential drugs such as blood-brain barrier penetration and human intestinal absorption. The complexity of the serotonergic system demands advanced tools for accurate predictions, which is a fundamental requirement in drug development. SerotoninAI addresses this need by providing an intuitive user interface that generates predictions of pKi values for the main serotonergic targets. The application is freely available on the Internet at https://serotoninai.streamlit.app/, implemented in Streamlit with all major web browsers supported. Currently, to the best of our knowledge, there is no tool that allows users to access affinity predictions for serotonergic targets without registration or financial obligations. SerotoninAI significantly increases the scope of drug development activities worldwide. The source code of the application is available at https://github.com/nczub/SerotoninAI_streamlit.

ViralWasm: a client-side user-friendly web application suite for viral genomics.

MOTIVATION: The genomic surveillance of viral pathogens such as SARS-CoV-2 and HIV-1 has been critical to modern epidemiology and public health, but the use of sequence analysis pipelines requires computational expertise, and web-based platforms require sending potentially sensitive raw sequence data to remote servers. RESULTS: We introduce ViralWasm, a user-friendly graphical web application suite for viral genomics. All ViralWasm tools utilize WebAssembly to execute the original command line tools client-side directly in the web browser without any user setup, with a cost of just 2-3x slowdown with respect to their command line counterparts. AVAILABILITY AND IMPLEMENTATION: The ViralWasm tool suite can be accessed at: https://niema-lab.github.io/ViralWasm.

SRplot: A free online platform for data visualization and graphing.

Graphics are widely used to provide summarization of complex data in scientific publications. Although there are many tools available for drawing graphics, their use is limited by programming skills, costs, and platform specificities. Here, we presented a freely accessible easy-to-use web server named SRplot that integrated more than a hundred of commonly used data visualization and graphing functions together. It can be run easily using all Web browsers and there are no strong requirements on the computing power of users' machines. With a user-friendly graphical interface, users can simply paste the contents of the input file into the text box according to the defined file format. Modification operations can be easily performed, and graphs can be generated in real-time. The resulting graphs can be easily downloaded in bitmap (PNG or TIFF) or vector (PDF or SVG) format in publication quality. The website is updated promptly and continuously. Functions in SRplot have been improved, optimized and updated depend on feedback and suggestions from users. The graphs prepared with SRplot have been featured in more than five hundred peer-reviewed publications. The SRplot web server is now freely available at http://www.bioinformatics.com.cn/SRplot.

Fisheries data management systems in the NW Mediterranean: from data collection to web visualization.

The European Union Data Collection Framework (DCF) states that scientific data-driven assessments are essential to achieve sustainable fisheries. To respond to the DCF call, this study introduces the information systems developed and used by Institut Català de Recerca per a la Governança del Mar (ICATMAR), the Catalan Institute of Research for the Governance of the Seas. The information systems include data from a biological monitoring, curation, processing, analysis, publication and web visualization for bottom trawl fisheries. Over the 4 years of collected data (2019-2022), the sampling program developed a dataset of over 1.1 million sampled individuals accounting for 24.6 tons of catch. The sampling data are ingested into a database through a data input website ensuring data management control and quality. The standardized metrics are automatically calculated and the data are published in the web visualizer, combined with fishing landings and Vessel Monitoring System (VMS) records. As the combination of remote sensing data with fisheries monitoring offers new approaches for ecosystem assessment, the collected fisheries data are also visualized in combination with georeferenced seabed habitats from the European Marine Observation and Data Network (EMODnet), climate and sea conditions from Copernicus Monitoring Environment Marine Service (CMEMS) on the web browser. Three public web-based products have been developed in the visualizer: geolocated bottom trawl samplings, biomass distribution per port or season and length-frequency charts per species. These information systems aim to fulfil the gaps in the scientific community, administration and civil society to access high-quality data for fisheries management, following the Findable, Accessible, Interoperable, Reusable (FAIR) principles, enabling scientific knowledge transfer. Database URL  https://icatmar.github.io/VISAP/(www.icatmar.cat).

Developing anti-microbial peptide database version 1 to provide comprehensive and exhaustive resource of manually curated AMPs.

Anti-Microbial Peptide Database version 1 (AMPDB v1) is a meticulously curated resource that aims to address the limitations of existing databases in the field of antimicrobial research. We have utilized the latest technology and put our best efforts into adding all relevant tools to cater to the needs of our users. AMPDB v1 is a derived database, built upon information gathered from the available resources and boasts a significant size of 59,122 entries which are classified into 88 classes. All the information in this resource was curated manually. Sequence alignment and protein feature calculation tools were integrated into the database in the form of web applications, to make them easy to use, quick, and responsive in real-time. We have included multiple types of browsing and searching options to enhance the user experience, from simple text search to a completely customizable advanced search page with intuitive options that let the user combine multiple options together to make a powerful search query. The database is accessible by a web browser at https://bblserver.org.in/ampdb/ .

Predicting ion mobility collision cross sections using projection approximation with ROSIE-PARCS webserver.

Ion mobility coupled to mass spectrometry informs on the shape and size of protein structures in the form of a collision cross section (CCSIM). Although there are several computational methods for predicting CCSIM based on protein structures, including our previously developed projection approximation using rough circular shapes (PARCS), the process usually requires prior experience with the command-line interface. To overcome this challenge, here we present a web application on the Rosetta Online Server that Includes Everyone (ROSIE) webserver to predict CCSIM from protein structure using projection approximation with PARCS. In this web interface, the user is only required to provide one or more PDB files as input. Results from our case studies suggest that CCSIM predictions (with ROSIE-PARCS) are highly accurate with an average error of 6.12%. Furthermore, the absolute difference between CCSIM and CCSPARCS can help in distinguishing accurate from inaccurate AlphaFold2 protein structure predictions. ROSIE-PARCS is designed with a user-friendly interface, is available publicly and is free to use. The ROSIE-PARCS web interface is supported by all major web browsers and can be accessed via this link (https://rosie.graylab.jhu.edu).

GraphSNP: an interactive distance viewer for investigating outbreaks and transmission networks using a graph approach.

BACKGROUND: Cluster and transmission analysis utilising pairwise SNP distance are increasingly used in genomic epidemiological studies. However, current methods are often challenging to install and use, and lack interactive functionalities for easy data exploration. RESULTS: GraphSNP is an interactive visualisation tool running in a web browser that allows users to rapidly generate pairwise SNP distance networks, investigate SNP distance distributions, identify clusters of related organisms, and reconstruct transmission routes. The functionality of GraphSNP is demonstrated using examples from recent multi-drug resistant bacterial outbreaks in healthcare settings. CONCLUSIONS: GraphSNP is freely available at https://github.com/nalarbp/graphsnp . An online version of GraphSNP, including demonstration datasets, input templates, and quick start guide is available for use at https://graphsnp.fordelab.com .

An Annotation Workbench for Semantic Annotation of Data Collection Instruments.

Semantic interoperability, i.e., the ability to automatically interpret the shared information in a meaningful way, is one of the most important requirements for data analysis of different sources. In the area of clinical and epidemiological studies, the target of the National Research Data Infrastructure for Personal Health Data (NFDI4Health), interoperability of data collection instruments such as case report forms (CRFs), data dictionaries and questionnaires is critical. Retrospective integration of semantic codes into study metadata at item-level is important, as ongoing or completed studies contain valuable information, which should be preserved. We present a first version of a Metadata Annotation Workbench to support annotators in dealing with a variety of complex terminologies and ontologies. User-driven development with users from the fields of nutritional epidemiology and chronic diseases ensured that the service fulfills the basic requirements for a semantic metadata annotation software for these NFDI4Health use cases. The web application can be accessed using a web browser and the source code of the software is available with an open-source MIT license.

Cloud Computing for Metagenomics: Building a Personalized Computational Platform for Pipeline Analyses.

Cloud Computing services such as Microsoft Azure, Amazon Web Services, and Google Cloud provide a range of tools and services that enable scientists to rapidly prototype, build, and deploy platforms for their computational experiments.This chapter describes a protocol to deploy and configure an Ubuntu Linux Virtual Machine in the Microsoft Azure cloud, which includes Minconda Python, a Jupyter Lab server, and the QIIME toolkit configured for access through a web browser to facilitate a typical metagenomics analysis pipeline.

Implementación de Navegadores de Pacientes en distintos sectores del "Hospital Nacional Profesor Alejandro Posadas" / Implementation of patient browsers in different sectors of the "National Hospital Professor Alejandro Posadas"

En el año 2020 en el Hospital Nacional Profesor Alejandro Posadas, cuando comenzó la pandemia de Covid 2019, se comenzó a realizar seguimiento clínico de pacientes y a sus contactos, en forma telefónica, debido a la gran demanda de asistencia y para evitar el desborde del sistema sanitario. Conformándose así el equipo de Seguimiento Telefónico. Consecuencia de aquello comprobamos que era una herramienta valiosa que podría ser utilizada en otros procesos. En el año 2021 el equipo de Seguimiento Telefónico continuó en funcionamiento adaptándose a nuevas líneas de trabajo en donde el monitoreo de la trazabilidad del cuidado de los pacientes es imprescindible para garantizarles acceso al sistema y al mismo tiempo realizar evaluación y monitoreo de procesos asistenciales que involucran a personas con criterios de vulnerabilidad y/o salud que les confieran riesgo. Este artículo explora el papel que puede desempeñar la "Navegación del Paciente" en la mejora de los resultados de salud1 . Los navegadores pueden facilitar un mejor acceso y calidad de la atención médica para las poblaciones desatendidas. En el mes de febrero de 2023 se institucionalizó el dispositivo de Seguimiento Telefónico como sector de Revinculación Asistencial, un arma más para beneficiar a los pacientes, aumentando su Seguridad y mejorando día a día la Calidad de atención.

In 2020, when the Covid-19 pandemic began, the Professor Alejandro Posadas National Hospital implemented clinical monitoring of patients and their contacts by telephone to manage the overwhelming demand for assistance and avoid overcrowding. This led to the formation of a Telephone Monitoring team. The team's success prompted the hospital to explore other areas where the tool could be applied. In 2021, the hospital continued to use the Telephone Monitoring team, adapting it to new lines of work where patient care traceability was critical for ensuring access to the healthcare system. This article examines the role of patient navigation in improving healthcare outcomes, including better access and quality of care for underserved populations. The hospital institutionalized the Telephone Monitoring device in February 2023 as a sector of Assistance Relinking, adding another weapon to benefit patients by increasing their safety and improving the quality of care.

Digital PCR cluster predictor: a universal R-package and shiny app for the automated analysis of multiplex digital PCR data.

Digital polymerase chain reaction (dPCR) is an emerging technology that enables accurate and sensitive quantification of nucleic acids. Most available dPCR systems have two channel optics, with ad hoc software limited to the analysis of single and duplex assays. Although multiplexing strategies were developed, variable assay designs, dPCR systems, and the analysis of low DNA input data restricted the ability for a universal automated clustering approach. To overcome these issues, we developed dPCR Cluster Predictor (dPCP), an R package and a Shiny app for automated analysis of up to 4-plex dPCR data. dPCP can analyse and visualize data generated by multiple dPCR systems carrying out accurate and fast clustering not influenced by the amount and integrity of input of nucleic acids. With the companion Shiny app, the functionalities of dPCP can be accessed through a web browser.

Healthcare utilization, quality of life, and work productivity associated with primary hyperoxaluria: a cross-sectional web-based US survey.

Primary hyperoxaluria (PH) is a family of ultra-rare, autosomal recessive, metabolic disorders associated with frequent kidney stones, chronic kidney disease and kidney failure, and serious complications due to systemic oxalosis, resulting in significant morbidity. We investigated the burden of PH among affected patients and caregivers. This cross-sectional, web-based survey was used to quantify the burden of PH, in terms of healthcare resource utilization, health-related quality of life, and work productivity and activity impairment among adults (≥ 18 years) with PH and caregivers of children (≤ 17 years) with PH in the US. Among the 20 respondents, there were 7 adults with PH and 13 caregivers of children with PH. Adherence to hyperhydration was noted as the most, or one of the most, difficult aspects of PH by 56% of respondents. Most patients (95%) had experienced painful kidney stone events, one-third had visited the emergency room, and 29% were hospitalized for complications due to PH. Of the 24% of patients on dialysis, all found the procedure burdensome. Adult patients' quality of life was negatively affected across several domains. Most respondents (81%) reported that PH had a negative effect on their finances. Employed adult patients and caregivers, and children with PH, had moderate impairment in work productivity, school attendance, and activity. Anxiety about future PH-related sequelae was moderate to high. These findings highlight the need for improvements in PH medical management. A plain language summary is available in the supplementary information.