GGT 2.0: versatile software for visualization and analysis of genetic data

Ever since its first release in 1999, the free software package for visualization of molecular marker data, graphical genotype (GGT), has been constantly adapted and improved. The GGT package was developed in a plant-breeding context and thus focuses on plant genetic data but was not intended to be limited to plants only. The current version has many options for genetic analysis of populations including diversity analyses and simple association studies. A second release of the GGT package, GGT 2.0 (available through http://www.plantbreeding.wur.nl), is therefore presented in this paper. An overview of existing and new features that are available within GGT 2.0, and a case study in which GGT 2.0 is applied to analyze an existing set of plant genetic data, are presented and discussed.     

A visualization and segmentation toolbox for electron microscopy

Three-dimensional image analysis includes image processing, segmentation and visualization operations, which facilitate the interpretation of data. We have developed a toolbox for three-dimensional (3D) electron microscopy (EM) in Amira, which is a commercial software package, used by many laboratories. Our toolbox integrates a number of established procedures specifically tailored for 3D EM. These include input-output, filtering, segmentation, visualization and ray-tracing functions, which can be accessed directly from a user-friendly pop-up menu. They allow performing denoising and segmentation tasks directly in Amira, without the need of other programs, and ultimately allow the visualization of the results at photo-realistic quality with ray-tracing. They also allow a direct interaction with the data, such that, e.g., sub-tomograms can be directly extracted, or segmentation areas can be interactively selected. The implemented functions are fast, reliable and intuitive, yielding a comprehensive package for visualization in EM.     

Visualization software for molecular assemblies

Software for viewing three-dimensional models and maps of viruses, ribosomes, filaments, and other molecular assemblies is advancing on many fronts. New developments include molecular representations that offer better control over level of detail, lighting that improves the perception of depth, and two-dimensional projections that simplify data interpretation. Programmable graphics processors offer quality, speed, and visual effects not previously possible, while 3D printers, haptic interaction devices, and auto-stereo displays show promise in more naturally engaging our senses. Visualization methods are developed by diverse groups of researchers with differing goals: experimental biologists, database developers, computer scientists, and package developers. We survey recent developments and problems faced by the developer community in bringing innovative visualization methods into widespread use.     

PGEToolbox: A Matlab toolbox for population genetics and evolution

Assessing genetic diversity within populations is vital for understanding the nature of evolutionary processes at the molecular level. PGEToolbox is a Matlab-based open-sourced software package for data analysis in population genetics. The main features of this software are as follows: 1) capability for handling both DNA sequence polymorphisms and single nucleotide polymorphisms (SNPs), which include genotype and haplotype data; 2) exhaustive population genetic analyses and neutrality tests based on the coalescent theory; 3) extendibility and scalability for complex and large genome-wide datasets; 4) simple yet effective graphic user interfaces and sophisticated visualization of data and results. For academic uses, PGEToolbox is available free of charge at http://bioinformatics.org/pgetoolbox.     

Situs: A package for docking crystal structures into low-resolution maps from electron microscopy

Three-dimensional image reconstructions of large-scale protein aggregates are routinely determined by electron microscopy (EM). We combine low-resolution EM data with high-resolution structures of proteins determined by x-ray crystallography. A set of visualization and analysis procedures, termed the Situs package, has been developed to provide an efficient and robust method for the localization of protein subunits in low-resolution data. Topology-representing neural networks are employed to vector-quantize and to correlate features within the structural data sets. Microtubules decorated with kinesin-related ncd motors are used as model aggregates to demonstrate the utility of this package of routines. The precision of the docking has allowed for the extraction of unique conformations of the macromolecules and is limited only by the reliability of the underlying structural data.     

i2dash: Creation of Flexible,Interactive, and Web-based Dashboards for Visualization of Omics Data

Data visualization and interactive data exploration are important aspects of illustrating complex concepts and results from analyses of omics data. A suitable visualization has to be intuitive and accessible. Web-based dashboards have become popular tools for the arrangement, consolidation, and display of such visualizations. However, the combination of automated data processing pipelines handling omics data and dynamically generated, interactive dashboards is poorly solved. Here, we present i2dash, an R package intended to encapsulate functionality for the programmatic creation of customized dashboards. It supports interactive and responsive (linked) visualizations across a set of predefined graphical layouts. i2dash addresses the needs of data analysts/software developers for a tool that is compatible and attachable to any R-based analysis pipeline, thereby fostering the separation of data visualization on one hand and data analysis tasks on the other hand. In addition, the generic design of i2dash enables the development of modular extensions for specific needs. As a proof of principle, we provide an extension of i2dash optimized for single-cell RNA sequencing analysis, supporting the creation of dashboards for the visualization needs of such experiments. Equipped with these features, i2dash is suitable for extensive use in large-scale sequencing/bioinformatics facilities. Along this line, we provide i2dash as a containerized solution, enabling a straightforward large-scale deployment and sharing of dashboards using cloud services. i2dash is freely available via the R package archive CRAN (https://CRAN.R-project.org/package=i2dash).     

VariScan: Analysis of evolutionary patterns from large-scale DNA sequence polymorphism data

SUMMARY: VeriScan is a software package for the analysis of DNA sequence polymorphisms at the whole genome scale. Among other features, the software (1) can conduct many population genetic analyses; (2) incorporates a multiresolution wavelet transform-based method that allows capturing relevant information from DNA polymorphism data; (3) facilitates the visualization of the results in the most commonly used genome browsers.     

Rendering volumetric data in molecular systems

A raster-based computer graphics method of imaging volumetric data (data sampled on a three-dimensional grid) has been added to an existing molecular rendering program. Any molecular property expressed as a 3D grid of scalar data values can be displayed around and inside of the molecular van der Waals surface as a collection of colored clouds and transparent surfaces. Different antical properties, such as color and opacity, are assigned to ranges of the molecular property and are rendered by a ray-tracing technique simulating the shading and shadowing of real objects, making the final images highly eadable. We have found useful applications in the visualization of crystallographic electron density, electrostatic potentials and protein active sites.     

DnaSP, DNA polymorphism analyses by the coalescent and other methods

SUMMARY: DnaSP is a software package for the analysis of DNA polymorphism data. Present version introduces several new modules and features which, among other options allow: (1) handling big data sets (approximately 5 Mb per sequence); (2) conducting a large number of coalescent-based tests by Monte Carlo computer simulations; (3) extensive analyses of the genetic differentiation and gene flow among populations; (4) analysing the evolutionary pattern of preferred and unpreferred codons; (5) generating graphical outputs for an easy visualization of results. AVAILABILITY: The software package, including complete documentation and examples, is freely available to academic users from: http://www.ub.es/dnasp     

QMView: A computational chemistry three-dimensional visualization tool at the interface between molecules and mankind

QMView is designed to facilitate the visualization and interpretation of quantum mechanical data. Capabilities include display of chemical structure, animation of quantum mechanically determined vibrational modes, and depiction of electronic properties and three-dimensional molecular orbitals. QMView has a user-friendly interface that allows users to interactively manipulate many features of the molecular structure and/or property, including positioning and structure representation, via mouse-activated dialog boxes. Although the interface allows input from results of any of the popularly used quantum mechanical software, we have focused on GAMESS,^1,2 a widely distributed quantum chemistry code. QMView has been designed with the special feature of working in distributed mode with GAMESS, the latter running on a supercomputer, the former running on a Silicon Graphics platform. Ancillary programs provide a method of obtaining output of graphic images in various media, including hardcopy, PostScript files, slide, and/or video. These and other original features discussed in this article provide a graphic interface that is unique compared to others that are currently available. Examples of images produced by QMView are presented.     

R package for animal behavior classification from accelerometer data—rabc

Increasingly, animal behavior studies are enhanced through the use of accelerometry. To allow translation of raw accelerometer data to animal behaviors requires the development of classifiers. Here, we present the “rabc” (r for animal behavior classification) package to assist researchers with the interactive development of such animal behavior classifiers in a supervised classification approach. The package uses datasets consisting of accelerometer data with their corresponding animal behaviors (e.g., for triaxial accelerometer data along the x, y and z axes arranged as “x, y, z, x, y, z,…, behavior”). Using an example dataset collected on white stork (Ciconia ciconia), we illustrate the workflow of this package, including accelerometer data visualization, feature calculation, feature selection, feature visualization, extreme gradient boost model training, validation, and, finally, a demonstration of the behavior classification results.     

Evaluation of sequence alignments and oligonucleotide probes with respect to three-dimensional structure of ribosomal RNA using ARB software package

Background  

Availability of high-resolution RNA crystal structures for the 30S and 50S ribosomal subunits and the subsequent validation of comparative secondary structure models have prompted the biologists to use three-dimensional structure of ribosomal RNA (rRNA) for evaluating sequence alignments of rRNA genes. Furthermore, the secondary and tertiary structural features of rRNA are highly useful and successfully employed in designing rRNA targeted oligonucleotide probes intended for in situ hybridization experiments. RNA3D, a program to combine sequence alignment information with three-dimensional structure of rRNA was developed. Integration into ARB software package, which is used extensively by the scientific community for phylogenetic analysis and molecular probe designing, has substantially extended the functionality of ARB software suite with 3D environment.     

Visualizing density maps with UCSF Chimera

We describe methods for interactive visualization and analysis of density maps available in the UCSF Chimera molecular modeling package. The methods enable segmentation, fitting, coarse modeling, measuring and coloring of density maps for elucidating structures of large molecular assemblies such as virus particles, ribosomes, microtubules, and chromosomes. The methods are suitable for density maps with resolutions in the range spanned by electron microscope single particle reconstructions and tomography. All of the tools described are simple, robust and interactive, involving computations taking only seconds. An advantage of the UCSF Chimera package is its integration of a large collection of interactive methods. Interactive tools are sufficient for performing simple analyses and also serve to prepare input for and examine results from more complex, specialized, and algorithmic non-interactive analysis software. While both interactive and non-interactive analyses are useful, we discuss only interactive methods here.     

NMPP: a user-customized NimbleGen microarray data processing pipeline

NMPP package is a bundle of user-customized tools based on established algorithms and methods to process self-designed NimbleGen microarray data. It features a command-line-based integrative processing procedure that comprises five major functional components, namely the raw microarray data parsing and integrating module, the array spatial effect smoothing and visualization module, the probe-level multi-array normalization module, the gene expression intensity summarization module and the gene expression status inference module. AVAILABILITY: http://plantgenomics.biology.yale.edu/nmpp     

Nucleic acid visualization with UCSF Chimera

With the increase in the number of large, 3D, high-resolution nucleic acid structures, particularly of the 30S and 50S ribosomal subunits and the intact bacterial ribosome, advancements in the visualization of nucleic acid structural features are essential. Large molecular structures are complicated and detailed, and one goal of visualization software is to allow the user to simplify the display of some features and accent others. We describe an extension to the UCSF Chimera molecular visualization system for the purpose of displaying and highlighting nucleic acid characteristics, including a new representation of sugar pucker, several options for abstraction of base geometries that emphasize stacking and base pairing, and an adaptation of the ribbon backbone to accommodate the nucleic acid backbone. Molecules are displayed and manipulated interactively, allowing the user to change the representations as desired for small molecules, proteins and nucleic acids. This software is available as part of the UCSF Chimera molecular visualization system and thus is integrated with a suite of existing tools for molecular graphics.     

Three-dimensional visualization of low-field MRI data using personal computer

An experience of three-dimensional reconstruction of low-field MRI data using a modern personal computer and Windows software is presented. A value of volume visualization in routine diagnostics and areas of its effective use are shown. Pulse sequences best suitable for volume reconstruction are selected. Performance of high-end PC in visualization of medical data is evaluated.     

Generation and visualization of root-like structures in a three-dimensional space

In his Notebooks Leonardo da Vinci describes his diameter squared rule for the branching of above-ground tree parts. We now apply this branching-rule to the study of root-branching. Repeated application of this rule in a recursive computer program (ArtRoot) produces the diameters of the branches. An algorithm in this recursive program calculates the orientation of the branches in a three-dimensional space. From these data three-dimensional root-like structures are visualized by a computer program (PLUTON) designed to draw three-dimensional molecular structures. The visualization shows that starting from a relatively simple, symmetrical structure of dichotomous branching, more complex, asymmetrical root-like structures arise even if only a few parameter values are changed. The introduction of randomness into parameter values produces structures that differ considerably in their architecture. An extra force has been added in order to influence the orientation of new branches in space and to increase the flexibility of the structure formation.     

MADE4: an R package for multivariate analysis of gene expression data

SUMMARY: MADE4, microarray ade4, is a software package that facilitates multivariate analysis of microarray gene-expression data. MADE4 accepts a wide variety of gene-expression data formats. MADE4 takes advantage of the extensive multivariate statistical and graphical functions in the R package ade4, extending these for application to microarray data. In addition, MADE4 provides new graphical and visualization tools that aid in interpretation of multivariate analysis of microarray data.     

The forestecology R package for fitting and assessing neighborhood models of the effect of interspecific competition on the growth of trees

1. Neighborhood competition models are powerful tools to measure the effect of interspecific competition. Statistical methods to ease the application of these models are currently lacking.
2. We present the forestecology package providing methods to (a) specify neighborhood competition models, (b) evaluate the effect of competitor species identity using permutation tests, and (cs) measure model performance using spatial cross‐validation. Following Allen and Kim (PLoS One, 15, 2020, e0229930), we implement a Bayesian linear regression neighborhood competition model.
3. We demonstrate the package''s functionality using data from the Smithsonian Conservation Biology Institute''s large forest dynamics plot, part of the ForestGEO global network of research sites. Given ForestGEO’s data collection protocols and data formatting standards, the package was designed with cross‐site compatibility in mind. We highlight the importance of spatial cross‐validation when interpreting model results.
4. The package features (a) tidyverse‐like structure whereby verb‐named functions can be modularly “piped” in sequence, (b) functions with standardized inputs/outputs of simple features sf package class, and (c) an S3 object‐oriented implementation of the Bayesian linear regression model. These three facts allow for clear articulation of all the steps in the sequence of analysis and easy wrangling and visualization of the geospatial data. Furthermore, while the package only has Bayesian linear regression implemented, the package was designed with extensibility to other methods in mind.