20.03 Software


This document summarizes the software available on the Metworx 20.03 Blueprint release.

Metworx 20.03 Software

Git: (v2.17.1)

Git is a distributed version-control system for tracking changes in source code during software development. It is designed for coordinating work among programmers, but it can be used to track changes in any set of files. Its goals include speed, data integrity, and support for distributed, non-linear workflows.

GNU Fortran: (v7.5.0)

The GNU Fortran compiler fully supports the Fortran 77, 90, and 95 standards, parts of the Fortran 2003 and 2008 standards, as well as several vendor extensions.

Guacamole: (v1.1.0)

Apache Guacamole is a clientless remote desktop gateway, requiring no client side applications other than a browser. Users will access an kde desktop on running Metworx workflows.

MATLAB: (v9.5.0.9444444)

MathWorks MATLAB is a matrix-based language for solving computational mathematics. MATLAB traction lies mostly in the realm of engineering, but it is also preferred by many systems biology groups for being a high-level language with high capabilities for systems of differential equations and graphics. MATLAB will be installed as a desktop application, to be accessed via Guacamole.

Monolix Suite: (v2019R2 + v2018R2)

Monolix is software for non-linear mixed effects modeling (NLME) in pharmacometrics. Monoolix provides an alternative to NONMEM using the SAEM algorithm, and can be used for preclinical and clinical population PK/PD modeling and for systems pharmacology. Monolix utilizes a desktop installation and will be accessed via Guacamole.

MPN: (2020-03-07)

MPN (Metrum Package Network) is a tool developed and maintained by MetrumRG to ensure a reproducible analysis environment for R users. MPN provides a repository of stable, curated snapshots of R packages (from CRAN and other repositories). By installing packages from a specific MPN snapshot, rather than directly from CRAN, you can ensure it is always the same version of a given package.

NGINX: (v1.14.2)

Linux Web Server providing reverse proxy in front of web based tools used for the ability to access Guacamole and RStudio via HTTPS.

NONMEM: (v7.3.3 & v7.4.4)

NONMEM is a software package for population pharmacokinetic modeling, allowing users to do NON-linear Mixed Effects Modeling.

Pirana desktop: (v2.9.9)

Pirana is an IDE for NONMEM development, allowing for tracking of model development, interfacing with PsN for NONMEM job submission and R for model diagnostics. This tool provides an alternative interface to NONMEM for users who prefer using a desktop GUI. Pirana is a desktop application and will be accessed via Guacamole.

pkgr: (v1.0.2)

pkgr is a rethinking of the way packages are managed in R. Namely, it embraces the declarative philosophy of defining the ideal state of the entire system, and working towards achieving that objective. Furthermore, pkgr is built with a focus on reproducibility and auditability of what is going on, a vital component for the pharmaceutical sciences + enterprises.

With pkgr, you can, in a parallel-processed manner, do things like:

  • Install a number of packages from various repositories, when specific packages must be pulled from specific repositories
  • Install Suggested packages only for a subset of all packages you'd like to install
  • Customize the installation behavior of a single package in a documentable and reproducible way

    • Set custom Makevars for a package that persist across system installations
    • Install source versions of some packages but binaries for others
  • Understand how your R environment will be changed before performing an installation or action.

PsN (Perl speaks NONMEM): (v4.9.0)

Perl-speaks-NONMEM (PsN) is a collection of Perl modules and programs aiding in the development of non-linear mixed effect models using NONMEM. The functionality ranges from solutions to simpler tasks such as parameter estimate extraction from output files, data file sub setting and resampling, to advanced computer-intensive statistical methods. PsN includes stand-alone tools for the end-user as well as development libraries for method developers.

R: (v3.6.2 (default) + v3.5.3)

R is a statistical software and general purpose programming language that provides a rich environment for data processing, visualization, analysis and reporting.

RStudio Connect: (v1.8)

RStudio Connect is developed by RStudio for hosting R code as interactive web interfaces via javascript and HTML.

RStudio Desktop: (v1.2)

The desktop version of Pirana has functionality to interface with Rstudio, but does not work with Rstudio-server. To allow this functionality to be utilized by Metworx users, the desktop version of RStudio is additionally installed.

RStudio-Server Pro: (v1.2.5019-6)

The latest version of RStudio-Server Pro is installed. Rstudio-server is an interactive development environment (IDE) for code development, and acts as the primary interface to workflows.

SGE: (v8.1.9)

SGE (Sun Grid Engine) is a grid computing computer cluster software system that allows users to perform parallel computing, improving efficiency and turnaround times for researchers.

Stan: (v2.21.0 & v2.19.1)

Stan is a probabilistic programming language for statistical inference written in C++. The Stan language is used to specify a Bayesian statistical model with an imperative program calculating the log density function. Users specify log density functions in Stan’s probabilistic programming language and get:

  • Full Bayesian statistical inference with MCMC sampling.
  • Approximate Bayesian inference with variational inference.
  • Penalized maximum likelihood estimation with optimization.

Stan can be called from a variety of areas, including the command line, R, Python, Matlab, and others. METWORX allows users to use their preferred Stan interface using the remote desktop/UI.

Subversion: (v1.9.7)

Subversion (SVN) is a software versioning and revision control system distributed as open source under the Apache License. It can be used to maintain current and historical versions of files such as source code, web pages, and documentation.

Torsten: (v0.87.2)

Torsten is a collection of stan functions to facilitate analysis of pharmacometric data using Stan. The current version includes:

  • Specific linear compartment models:

    • One compartment model with first order absorption.
    • Two compartment model with elimination from and first order absorption into central compartment
  • General linear compartment model described by a system of first-order \underline{linear} Ordinary Differential Equations (ODEs).
  • General compartment model described by a system of first order ODEs.
  • Mix compartment model with PK forcing function described by a linear one or two compartment model.

Ubuntu (OS): (v18.04.4)

Ubuntu is a complete Linux operating system, freely available with both community and professional support.