Pharmacokinetic Software Pharmacokinetic Software
Please
let me know about your favorite pharmacokinetic software. If you can provide a
short description and information about availablility that would be helpful.
David Bourne - david@boomer.org Whenever you download a file from the Internet please consider the possibility of software viruses and check files that you have downloaded. These programs have not been reviewed and this list is provided for your information. No liability can be accepted for any loss and risk resulting from use of any of these programs. Please let me (David Bourne) know of any unsuitable or out of date listing. Thank you.
Incorporating programs mentioned in:
- Bourne, D.W.A. Mathematical Modeling of Pharmaceutical Data in
"Encyclopedia of Pharmaceutical Technology" Volume 9, ed. Swarbrick, J. and
Boylan, J.C., Dekker, New York, NY, 1994.
- Gex-Fabry, M. and Balant, L.P. Chapter 18 Consideration on Data Analysis
Using
Computer Methods and Currently Available Software for Personal Computers in
"Handbook of Experimental Pharmacology, Vol 110 Pharmacokinetics of Drugs"
ed. Welling, P.G. and Balant, L.P., Springer-Verlag, Berlin, 1994. *
- Wilson, J.T. et al. 1994 Paediatric Labelling Requirements: Implications
for Pharmacokinetic Studies,
Clin. Pharmacokin., 26 308-325 !
An on-line catalog of Software (and Books) from Cole-Parmer Bookstore
ABSPLOTS
by R.C. Shumaker is a Lotus 123 spreadsheet for Wagner-Nelson
calculations.* Ref: Shumaker, R.C., H. Boxenbaum & G.A. Thompson. ABSPLOTS: A Lotus 123 spreadsheet for calculating drug absorption rates. Pharmaceutical Res. 5:247248 (1988)
by D.Z. D'Argenio and A. Schumitzky, Biomedical Simulations
Resource, University of Southern California, Los Angeles, CA 90089-1451 Tel (213)
740-0839/0834 FAX (213) 740-0343. This program performs simulations, non linear regression, and
optimal sampling. Includes extended least squares and Bayesian optimization.
Models can be expressed as integrated or differential equations using FORTRAN
statements. D'Argenio, D.Z., A. Schumitzky and X. Wang. ADAPT 5 User's Guide: Pharmacokinetic/ Pharmacodynamic Systems Analysis Software. Biomedical Simulations Resource, Los Angeles, 2009,
Biomedical Simulation Resource, University of Southern California, Los Angeles
by A. Iliadis and M. Laplane for model identification, simulation and dosage regimen calculation in clinical and experimental pharmacokinetics. APIS is based on mathematical modeling which provides a reliable approach in optimizing drug therapy. It is a methodological approach to describe, predict and control the kinetic behavior of a drug. The software incorporates the principle of Bayesian estimation, i.e., one can use all available patient information (population) to determine patient-specific parameter estimates. These estimates can then be used to design an optimal and individualized drug regimen. Available on PC, APIS is an attractive and useful tool for clinical and experimental pharmacokinetics. Reference: Iliadis A, Brown AC, Huggins ML (1992) APIS : A software for identification, simulation and dosage regimen calculations in clinical and experimental pharmacokinetics. Comput. Meth. Prog. Biomed. 38, 227-239 *
ATIS
by T. Amiskai is for Nonlinear least squares. *
AUC-RPP
by W.A. Ritschel is for noncompartmental evaluation of
pharmacokinetic parameters. *
This package was created by Hsin-ya Lee and Yung-jin Lee. It was designed to analyze average bioequivalence (ABE) data from noncompartmental analysis (NCA) to ANOVA (using lm() for a 2x2x2 crossover; otherwise lme()). Study design of ABE can be 2x2x2 crossover or repeated crossover (2x2x2, 2x2x3,...2x2x6) or a parallel study. The dosing can be single- or multiple-dose. The statistical analysis for bioavailability (BA) measurements (AUCs and Cmax) was based on the two one-sided tests (Schuirmann, 1987). ABE involves the calculation of 90% confidence intervals for the ratio of the averages of the measures for the test and reference products. The BE will be concluded based on the calculated 90%CIs falling within 80-125% (or up to user's defined). Bear is an open-sourced freeware under the GPL license. System requirements: R (>= 2.9.0); Platforms: MS Windows (XP/Vista), Mac, and Linux-PC. Contact: Yung-jin Lee, Ph.D.,e-mail: mobilePK@gmail.com
is a general purpose differential equation solver available for both Windows and MacOS. It will fit model equations to imported data.
BIOEQV52, BIOPAR40, and BIOEQNEW
by H. P. Wijnand perform bioequivalence
calculations including statistical power.
Reference Wijnand H.P. 1994 Updates of bioequivalence programs
(including statistical power approximated by Student's t, Computer Methods
Programs Biomedicine 42, 275-281
A Mathematica toolbox for solving systems of differential equations, fitting coefficients, convolution, and more, with applications for modeling Linear and Nonlinear Biokinetic Systems. A few tutorials are included that show how Mathematica can be applied in Pharmacokinetics.
is a web program for solving biokinetic systems with applications in pharmacokinetics, internal dosimetry (current ICRP models are included), and nuclear medicine.
BIOPAK
by SCI Software, is a statistical analysis package for
bioavailabilty/bioequivalence studies. *
by
D.W.A. Bourne, Supplied as compiled programs for Macintosh, and MS DOS. This program performs simulations and non linear regression. Includes Bayesian optimization. Models, integrated or differential equations, can be expressed as a sequence of parameters (BOOMER). * Reference: Bourne, D.W.A. 1989 BOOMER, a simulation and modeling program for pharmacokinetic and pharmacodynamic data analysis, Computer Methods and in Biomedicine, 29, 191-195, david@boomer.org
for Windows is an analyzer of combined drug effects, able automatically to quantify phenomena such as synergism and inhibition.
is a Windows based program for managing all aspects of outpatient oral anticoagulation, by Dennis Mungall, which can be downloaded for free.
is a Microsoft Windows program designed for the analysis of combination experiments with biologically active agents. It performs model calculations and an analysis of experimental combination effects for two or three agents according to both the Loewe additivity (dose-additivity) and Bliss independence (independence) criteria.
CSTRIP
by J.G. Wagner is for polyexponential stripping. *
(CompleX Tools for Linear Dynamic System Analysis) from
BIO-LAB Bratislava uses the frequency response method to
model pharmacokinetic and/or pharmacodynamic data. The
program is menu driven and runs under MS DOS and/or WINDOWS.
Demonstration version
for IBM PC is available. Reference:
International Journal of Bio-Medical Computing, 39, (1995),
231-241.
by Michael B. Bolger, USC School of Pharmacy is a Windows
based multimedia pharmacokinetic (PK) simulation program that can be used
for development and presentation of problem-solving case studies. This
simulation program is appropriate for use in pharmacy or medical schools to
assist the instructor in development of PK drug models. The PK drug models
are used by students to generate their own data for use in a problem-solving
curriculum. In addition, Cyber Patient can be used in the pharmaceutical
industry for pharmacokinetic drug simulations.
from the American Society of Health-System Pharmacists is drug
monitoring software. *
DESIGN
by J.E.A. McIntosh and R.P. McIntosh is
provided as FORTRAN source code within the text. Performs fitting and optimal
sampling.
Reference: McIntosh, J.E.A. and McIntosh, R.P. 1980 Mathematical
Modeling and Computers in Endocrinology,
Monographs on Endocrinology, vol 16, Springer-Verlag, New York, NY
By Aureus Sciences, Paris France, provides an instant graphical report containing all potential drug-drug interactions between a drug candidate and a large panel of marketed or withdrawn drugs. The predictions are supported by calculation of the change of the AUC ratio based on the plasma concentration of the drug candidate in the presence or absence of enzyme inhibitors. The system uses a large library containing more than 7,000 inhibition and 8,000 PK data points, measured on 1,500 drugs stored in the Aureus ADME database to calculate potential interactions. The Aureus ADME Knowledge database contains a total 25,000 compounds, 3,500 metabolites, 365,000 biological data points, analyzed out from more than 11,000 articles and FDA documents.
The new Edition extends the prediction of drug-drug interaction in cases where multiple metabolic pathways are involved and provides new functionalities including prediction of fraction metabolized (fm) based on scaling factors (RAF, ISEF, Abundance), gut metabolism and others.
For more Information and contact see website http://www.aureus-sciences.com.
DoseAssist
offers dosing software programs that run in the Windows CE
operating system, which is designed for Handheld PCs. DoseAssist comes
standard with Renal Dosing and Once-Daily Aminogylcoside Dosing modules,
Patient Notes documentation, and Therapy Intervention documentation.
is easy-to-use software that allows clinicians and healthcare professionals (such as Hospital Pharmacists, Chemo Clinics) to dose a patient based upon that patient's individual ability to absorb, process, and clear a drug. DoseMe is the only software of its kind to have regulatory approval in Australia (TGA) and Europe (CE).
It is currently used in public and private hospitals and clinics, as well as many teaching institutions around the world.
by Dennis Mungall is for optimization of drug therapy through
Bayesian forecasting. *
Further information is available from Therapeutic Technologies (thertch@aol.com)
EASYFIT
by M. Rocchetti is for analysis of compartmental models. *
EASY-PHEN
by Michele Mengoni - Camerino (MC) Italy - is an Excel
applet useful in therapeutic drug monitoring
in the field of Michaelis-Menten kinetics organized in three spreadsheets relating all routes of
administration for drugs with any systemic action; it has graphs and is easy to use.
Reference: Copyrights Office
(search for title = easy-phen)
EDFAST
from Biosoft is for fitting and simulating linear pharmacokinetic
models. *
is an object oriented visual pharmacokinetic pharmacodynamics (PKPD) modeling tool. Its elegant and innovative user interface makes the software extremely simple to use so that it is well suited for teaching pharmacokinetics. Edsim++ is equipped with a large number of advanced PKPD objects that can be used for building complex models as required in a research environment. Edsim++ employs the concept of object oriented modeling (OOM). PKPD processes are represented by objects that can be dragged upon the desktop, after which the objects can be connected to each other. Edsim++ does not require any programming for normal operation but it can be programmed on 4 different levels if required. 1) Users can create new PKPD objects in C# and add them to the EDSIM++ library so that they can be reused visually. 2) Users can create PKPD models in C# source code (macros). 3) Programmers may create Edsim++ application plugins. 4) Programmers can build their own applications using the software development kit (Edsim++ SDK) which gives complete access to the Edsim++ PKPD engine. Edsim++ comes with a comprehensive manual and almost 4 hours of instruction videos.
is a PBPK/PD modeling system.
Reference: Exposure Related Dose Estimating Model (ERDEM) A Physiologically-Based Pharmacokinetc and Pharmacodynamic (PBPK/PD) Model for Assessing Human Exposure and Risk (PDF, 160 pp., 4.8MB), by Jerry N. Blancato, Fred W. Power, Robert N. Brown and Curtis C. Dary. EPA/600/R-06/061, June 2006.
is a physiologically based software program that simulates intravenous, oral, oral cavity, ocular, intranasal and pulmonary absorption, pharmacokinetics, and pharmacodynamics in human and animals. Using in silico/in vitro data with our whole body PBPK models, you can begin to predict first-in-human or -animal outcomes, conduct virtual population trials, fit a wide variety of model parameters for single or multiple data sets, understand food effects, assess the impact of nonlinear metabolism or transport, track metabolites formed in any tissue, analyze various formulation strategies, generate in vitro-in vivo correlations (IVIVC), and predict drug-drug interactions (DDI). Since 1997, Simulations Plus has evolved GastroPlus to a high state of refinement, providing the industry's most accurate, flexible, and powerful simulation package.
for scientific graphing, curve fitting and statistics. Macintosh (v2) and Windows (v3) versions. Free demo available.
IDENT2/IDENT3
by T.J. Perry and J.A. Jacquez, Department of
Physiology, Medical School, University of Michigan, Ann Arbor, MI 48109-0622 is
provided as FORTRAN source code (IDENT2C is provided in C) for VAX VMS and other
systems. Performs identifiability analysis.
Reference: Jacquez, J.A. and Perry T. 1990 Parameter Estimation -
Local Identifiability of Parameters,
Amer. J. Physiol., 258, E727-E736
INTELLIPHARM PK
software simulates drug dissolution, absorption, and
pharmacokinetics.
A simple but easy-to-use menu-driven package created for data analysis of ivivc modeling and model validation. ivivc for R is an open-sourced freeware under the GPL license, and was developed by Hsin-ya Lee & Yung-jin Lee. System requirements: R (>= 2.9.0); Platforms: MS Windows (XP/Vista), Mac, and Linux-PC. Contact: Yung-jin Lee, Ph.D.,e-mail: mobilePK@gmail.com.
A GUI program written in Java (compiled with JDK v6.0) was designed to work with Boomer. JGuiB turns menu-driven mode of Boomer into a GUI-based application (taking advantage of the command-line mode of Boomer). JGuiB includes three most commonly used functions of Boomer in PK/PD modeling: normal fitting, simulation and Bayesian estimation. JGuiB can process more than one PK/PD model (max. 4 models in one project file) with various weighting schemes simultaneously using one data set for the purpose of model discrimination. Meanwhile, Bayesian estimation can also be applied to clinical pharmacokinetic services with only a single data point Cp at steady-state. Currently, JGuiB is freely available for PC (running with one of following systems: WinXP/NT or Linux PC Fedora Core 2 or 3) and Macintosh (MacOS X system). Contact: Yung-jin Lee, Ph.D., e-mail: mobilePK@gmail.com
(WinXP/NT, Mac OS X or Linux-PC OS) --- Not only include all functionalities of mobilePK, but also has an excellent algorithm of user's defined Bayesian individualized pharmacokinetic parameter estimation (UDBM) for analysis of batch input data. Users can define their own model with population PK parameters using a single-dose, integral equation (for the multiple-dosed) or a steady-state integral equation. The userÕs defined Bayesian model can also be easily applied for the purpose of clinical PK or TDM. More drugs such as carbamazepine, theophylline (IR, SR and IV infusion), lithium, immunosuppressants (tacrolimus and everolimus) and some anti-HIV drugs (indinavir, ritonavir and enfuvirtide) have been added. We also include some model examples for the userÕs defined Bayesian models (such as enoxaparin, imatinib and sirolimus). JPKD runs on any JVM supported desktop platform (WinXP/NT, Mac OS X, Linux-PC or any platform with Java runtime supported). JPKD was created by Jian-ming Lai and Yung-jin Lee. Contact: Yung-jin Lee, Ph.D., e-mail: mobilePK@gmail.com
KINBES
by MEDIWARE is a program for advanced determination of bioavailability and rate of drug
absorption by various methods such as numerical deconvolution and
WLS-reconvolution. Also featuring a number of statistical tests on
bioequivalence (e.g. ANOVA, FDA 75/75 rule, etc).
Thermo Scientific's pharmacokinetic analysis tool, offers fast high-throughput data analysis for clinical, preclinical, discovery, drug metabolism and drug delivery settings. This tool standardizes analyses across the organization and minimizes variability between PK analysts and analyses. Designed as a template format, Kinetica allows user to preset computation options before bringing data for analysis. With a direct link to Watson analytical LIMS, bioanalytical data are transferred electronically from Watson to Kinetica so that the overall data analysis experience improves while reducing the need to transfer data manually. From non-compartment thru to population pharmacokinetics to population model validation, Kinetica reduces the need for multiple software packages. Together, with EP, it becomes a fully FDA CFR 21, part 11 compliant PK/PD DB enabling full audit trail from protocol inception to final report. Download a demo copy at http://www.thermo.com/kinetica/.
is software for pharmacokinetic dosing of 150 drugs by Rick Tharp.
provided by the Centre for Health Informatics & Multiprofessional Education (CHIME) demonstrates how drugs and their metabolites are distributed in the body as a function of time following administration. Patient and drug characteristics are used to simulate drug concentrations.
is a Shiny PBPK app entitled which can be used for exploring mean bottom up PK simulations in different species. The code is kept simple and it is open-source (https://github.com/NicolaMelillo/ManchesterPBPK), so that one can easily view all the equations and how they link together to generate concentration time-profiles in different organs. It can be used for teaching but also to simply explore a new compound for which only in-vitro data is available. A running version of the app can be found here: https://manchester.shinyapps.io/pbpk/. Authors: Nicola Melillo & Hitesh Mistry.
Maxsim2 provides a gallery of common PK and PD models by which one interacts using sliders, check boxes, and number fields, which in real time is mirrored in changes of concentration-time or response-time simulation profiles. This interactivity and direct visual feedback of what-if scenarios give a very good understanding of both the qualitative and quantitative impact of different parameters such as volumes of distribution, clearance, partition coefficients, potency, and dosage.
stand-alone Windows program to statistically analyze results from studies into the efficacy of drugs, new therapies, diagnostic procedures, etc. It performs ROC analysis (signal detection analysis) of research data. A free, fully-functional, trial copy and a detailed description ares available at http://www.stenstat.com/.
MKMODEL
MKMODEL by N. Holford is available from Biosoft, P.O. Box 10398, Ferguson, MO 63135-9913. The program, for MS DOS systems, performs nonlinear least squares regression with extended least
squares. Models can be represented by integrated or differential equations.
MLXPlore is a graphical and interactive software for the exploration and visualization of complex models, including pharmacometric models. MLXPlore also includes the ability to study the statistical variability of the models.
MEDICI-PK
is a modular, transparent, application-specific and user-friendly software tool that supports the process of PK/PD modelling in an open way. The modular design principle implemented in MEDICI-PK allows the complete definition of a virtual patient within a few clicks. Comparative studies of different species, different individuals, different compounds and/or different models are easy and suggestive to perform. Among the features are user-defined output, additional scripting of rates and equations, bidirectional interface to Microsoft ExcelTM, OLE/COM-interface for general screening purposes, graphical editing of organ topologies, SBML support. For more information see http://www.cit-wulkow.de/tbgmed.htm
is the package for Non-compartment PK analysis (NCA) with the validation report against PhoenixWinnonlin written in Julia.
A clinical pharmacokinetic (or therapeutic drug monitoring, TDM) tool for mobile devices including PalmOS v5 PDA phones (TrŽo series, p/w), Java-supported mobile phones or smartphones (incl. Motorola, Nokia, BlackBerry, Sprinte and Sony Ericsson), Pocket PC (WM2003 and WM5/WM6.x) and ANDROID G1 (Gphone). mobilePK was written in Java (Java ME, JDK v6.x with NetBean IDE v6.1.7 plus Mobility CLDC), and was the FIRST clinical pharmacokinetic program in the world for mobile phones (running SymbianOS v6.0 or later, and CLDC v1.0 and MIDP v1.0 or above). It was built with Sawchuk-Zaske method (aminoglycosides and vancomycin), Chiou method (theophylline iv inf.) and Bayesian estimation method (gentamicin, tobramyin, amikacin, vancomycin, digoxin, phenytoin, cyclosporin-A, lithium, carbamazepine, theophylline and warfarin). With Bayesian estimation, one can use only one blood sample (at steady-state) to estimate individual pharmacokinetic parameters at steady-state. mobilePK was orginally created by Sheng-lung Yu and Yung-jin Lee. Contact: Yung-jin Lee, Ph.D., e-mail: mobilePK@gmail.com
is a
powerful Windows simulation modeling package designed for scientists and
engineers.
is a kinetics modeling program with custom features for pharmacokinetics and pharmacodynamics (Windows) from Biosoft.
Pharmacometricians and biostatisticians can rely on Monolix for population analysis and to model PK/PD and other complex biochemical and physiological processes. Monolix is an easy, fast and powerful tool for parameter estimation in non-linear mixed effect models, model diagnosis and assessment, and advanced graphical representation.
MULTI
programs by K. Yamaoka et al. [Yamaoka, 1981; Yamaoka, 1983,
Yamaoka, 1985] are provided as BASIC source code within the manuscripts.
Different version include fitting to integrated or differential equations, and
Bayesian analysis,.
Reference: Yamaoka, K. Tanigawara, Y. Nakagawa, T. and Uno, T. 1981
A Pharmacokinetic Analysis Program (Multi)
for Microcomputer, J. Pharmacobio-dyn., 4, 879-885,
Yamaoka, K. and Nakagawa, T. 1983 A Nonlinear Least Squares Program Based
on Differential Equations, Multi (Runge) for
Microcomputers, J. Pharmacobio-dyn., 6, 595-606,
Yamaoka, K. Nakagawa, T. Tanaka, H. Yasuhara, M. Okumura, K. and Hori, R.
1985 A Nonlinear Multiple Regression Program
Multi2 (Bayes) Based on Bayesian Algorithm for Microcomputers, J.
Pharmacobio-dyn., 8, 246-256
is software for sequential experimental design and optimization. Published by Grabitech it runs on Windows systems.
is a Therapeutic Drug Management application that was ranked number one by Fuchs et al. (Clin Pharmacokinet. 2013 Jan;52(1):9-22) in a comparative benchmark study. MwPharm++ is the Windows successor of the well-known MW\PHARM DOS software. MwPharm was originally developed by Prof. D.K.F. Meijer and co-workers at the University of Groningen (Department of Pharmacology and Therapeutics). The program is developed further in close collaboration with this group in order to implement the latest developments in the field of pharmacokinetics. MwPharm has proven its value at the majority of the Dutch hospitals and has been declared Dutch standard by the NVZA (The Dutch Association of Hospital pharmacists). Also in Germany is it qualified as "best product for TDM-purposes".
The system consists of a patient database and a drug database with over 180 drugs. Several methods for calculating the renal function are supported. Pharmacokinetic models include up to 3 compartment systems combined with injection, infusion, oral and intramuscular inputs. Dosage regimen selection is implemented in a unique interactive fashion. The simulated plasma levels of alternate dosage regimens can be superimposed for easy evaluation. MwPharm++ is designed as a plugin of Edsim++ which allows bringing new advanced PKPD models to the clinic.
NCOMP
is a program for noncompartmental analysis of
pharmacokinetic data, is available free. Request it from its author, Paul B. Laub, at astatine (at) freeshell (dot) org. NCOMP runs in Windows 3.1/NT/95
and works in conjunction with the Excel spreadsheet program. For integration of AUC and AUMC, NCOMP provides the choice of splines obtained from Lagrange
polynomials or the hybrid method recommended by RD Purves. Reference: J Pharm Sci 85: 393-395 (April 1996)
NLMEM SAS/IML macro
by A.T. Galecki, Institute of Gerontology, University
of Michigan, Email: agalecki@umich.edu.
The macro is designed for hierarchical nonlinear mixed effects models. The
program invokes part of the code contained in the SAS/NLINMIX macro
developed by SAS Technical Support and can be considered as an interface
for the NLINMIX macro to SAS/IML. The macro runs under SAS system and is
an attractive alternative to NONMEM software. Models can be expressed as
integrated or differential equations using SAS/IML (interactive matrix
language) syntax. Example with population model for phenobarbital data is
provided. The macro is available on a free trial basis through anonymous FTP at
ftp://brainmap.med.umich.edu/pub/agalecki/nlmem, download
INSTALL.TXT file and follow instructions. A Postscript file with a
manuscript [Ref] is also available. Alternatively it can be downloaded
through WWW at the <http://www-personal.umich.edu/~agalecki/> URL location.
Note that my homepage is under construction.
Reference: A.T. Galecki, NLMEM: New SAS/IML macro for hierarchical
nonlinear mixed effects models, accepted for publication to Computer
Methods Programs Biomedicine.
is an open-source (GPL) tool to implement and track whatever NONMEM code changes/install options a user wishes to make for a given installation.
first developed by S.L. Beal and L.B Sheiner. The program
performs nonlinear regression analysis of individual or population data.
Reference: Beal, S.L. and Sheiner, L.B. 1989 NONMEM Users Guide
-- Part I Users Basic Guide, NONMEM Project Group, UCSF, San Francisco, CA
(Nonparametric expectation maximisation) by A. Schumitzky. !
This is part of the USC*PACK collection. See below.
Further information can be obtained from
Roger Jelliffe or the WWW server.
Reference: Schumitzky, A. 1991 Nonparametric EM algorithms for
estimating prior distributions. Applied Mathematics and Computations, 45: 143-157
NPML
(Nonparametric maximum likelihood estimation procedure) by A. Mallet.
! Reference: Mallet, A. 1986 A maximum likelihood
estimation method for random coefficient regression models. Biometrika,
73: 654-656
Physiological and Anatomical Visual Analytics (PAVA v1.0) is an easily accessible, Web browser-based application that is used to visualize user-provided physiologically annotated data (PAD) from a variety of sources.
Reference: Goldsmith, M-R., Transue, T.R., Daniel T. Chang, D.T., Tornero-Velez, R. Breen, M.S. and Dary, C.C. 2010 PAVA: physiological and anatomical visual analytics for mapping of tissue-specific concentration and time-course data, J Pharmacokinet Pharmacodyn, 37 277-287
Reference: Cahill, T., Cousins, I., Mackay D. 2003. Development and Application of a Generalized Physiologically Based Pharmacokinetic Model for Multiple Environmental Contaminants. Environ. Toxicol. Chem., 22 26-34
by W.R. Gillespie (gillespiew@donald.cder.fda.gov) performs
deconvolution analysis. This program is available as a compiled program for the
IBM PC. Reference: Karol, M., Gillespie, W.R., and Veng-Pederson, P. 1991
AAPS Short Course: Convolution, Deconvolution and Linear Systems, AAPS, Washington, DC, Nov 17
The program was originally published in 1990 (Ref. Allen GD, 'Modfit: a pharmacokinetics computer program' Biopharm and Drug Disp, Vol. 11, 477-498, 1990).
The Windows program PCModfit Version 6 is free to download and to use from the website. It contains modules for NCA, deconvolution, superposition, mathematical modelling with numerous models built in and has options for single and repeat dose simulations with a further option for example, time above MIC. The concentration-time data is entered into Excel to make PK analysis easier for the user.
Version 6 is a major upgrade with free availability and has is used in many countries for numerous studies that are been published.
is a comprehensive toolset for In Vitro - In Vivo correlation. Web based and hosted by GloboMax LLC.
PDx-MC-PEM
PDx-MC-PEM is a user-friendly program for performing population
analysis of data. It contains a large number of built-in PK/PD models
the user can access easily using an easy to use wizard as well as the
option to write your own model. Covariate Analysis, Inter-occasion
variability and population mixtures can be assumed and set using a
simple wizard.
integrates with NONMEM and other existing software to expedite
population modeling and analysis. For Windows systems and requires
NONMEM, Fortran, S-PLUS, Excel, MS Word, and Active Perl. UNIX support
is planned for the near future. Published by GloboMax LLC
by S. D. Kramer, Biopharmacy and Radiopharmaceutical Sciences, Institute of Pharmaceutical Sciences, Department of Chemistry and Applied Biosciences, ETH Zurich, Switzerland. A Java-based browser and operation system-independent free tool to simulate plasma-concentration time curves from pharmacokinetic parameters that can be entered manually or chosen from a drug library. The application allows simulating curves after e.g., missing one or several doses, applying a loading dose, using individual doses and intervals over up to 24 dosage intervals. It includes 1- and 2-compartment models for intravascular and extravascular applications as well as for infusion. The most recent version PharmaCalcCL allows to enter interval-individual clearances, e.g., to simulate plasma concentrations during and after hemodialysis, with or without supplemental dose.
supports data analysis in the following key areas of drug development: lead identification/optimization, dose response analysis, bioequivalence analysis of products, in vitro-in vivo correlations for formulations, dissolution data analysis, modeling and predictions. The product is capable of performing nonclinical and clinical pharmacokinetics, biopharmaceutics, bioanalysis, and drug metabolism aspects during different phases of drug development as well as generic product development. The product is also capable of producing regulatory submission reports needed for pharmaceutical business. Mac, Windows, Cloud based. Contact Ajit Shah (ajit.shah@aplanalyst.com) for details.
is a comprehensive computer-assisted trial
simulation software system. Address: 100 Overlook Center, Suite 101, Princeton, NJ 08540 USA. email: sales@certara.com
performs Population PK/PD and simulation on an easy-to-use, extensively-documented platform. The intuitive built-in modeling options, automated post-processing of results, the latest algorithms (including QRPEM), and the flexible graphical and textual modeling capabilities make Phoenix NLME a powerful tool for both beginners and expert modelers. Address: 100 Overlook Center, Suite 101, Princeton, NJ 08540 USA. email: sales@certara.com
provides an easy-to-use Windows application for PK, PK/PD, and
noncompartmental analysis. WinNonlin includes extensive libraries of PK
and PK/PD models, and provides tools for table generation, scripting,
and data management. Address: 100 Overlook Center, Suite 101, Princeton, NJ 08540 USA. email: sales@certara.com
provides a unique source of data for human physiological parameters where 1) the parameter values for an individual are correlated with one another, and 2) values of parameters vary according to interindividual variation in the populations defined by gender, race, and age. The parameters investigated in this project include: 1) volumes of selected organs and tissues; 2) the surface area of the body; 3) blood flows for the organs and tissues; and 4) the total cardiac output under resting conditions, and 5) average daily inhalation rates. These parameters are expressed as "records" of values for individuals. The values for each record are designed to be internally consistent. P3M allows records to be retrieved randomly from the database with specification of constraints on age, sex, and ethnicity. These records are stored as an output file that can be opened in Excel™. P3M provides a convenient tool for parameterization of PBPK models of interindividual variation.
PH\EDSIM
by MEDIWARE - a universal PK-PD modelling tool that enables the
user to create
custom made PK, PD or PK-PD models in a graphical way without the need for
programming. Created models may be used for simulation and fitting purposes.
is a disruptive multi-libraries Modeling & Simulation (M&S) software tool for optimization, estimation and validation of physiologically based on pharmacokinetic parameters for individuals and populations. PhysPK combines PBPK, PK, PD and Systems Biology-Pharmacology under a customizable User Centered Design (UCD) Graphical Interface, to M&S from cells to the whole body. Models and scenarios of simulation use a non-algorithmic and object oriented modeling language, which supports multiscale simulation levels and allow a strong model reusability for individual and population analysis. PhysPK has a potential population module to develop complete optimization, estimation and validation population analysis with FO, FOCE, FOCE-I, ITS, SAEM., SAEM, Montecarlo, data set for Goodness of Fit ( GoF ) plots, Bootstrap and Virtual data sets methods. Models and calculations can be encapsulated and encrypted in a standÿalone application (deck) with user defined accessible input/output variables connected to external software like Excel, Matlab, C++. Consequently, PhysPK can be used on 4 different levels: 1) Developers of basic mathematical libraries. 2) Developers of simulation models reusing existing libraries under a customizable User Graphical Interface. 3) Developers of different experiments on existing models under a customizable User Graphical Interface. 4) External users of PhysPK from Excel, Matlab, C++
Pirana offers an environment for pharmacokinetic modeling, providing connections to NONMEM, PsN, R, Xpose and Monolix
PKAnalyst for Windows provides the capability of simulation and parameter estimation for pharmacokinetic models.
PK: Basic Pharmacokinetics for R is pharmacokinetic tool for data analysis in R (www.r-project.org) developed and maintained by Martin J. Wolfsegger and Thomas Jaki
is an efficient and user-friendly interface for specifying complex population pharmacokinetic/pharmacodynamic (PK/PD) models within the widely-used WinBUGS software.
PBPK modeling and deconvolution program by David Levitt
A pharmacokinetic tool for data analysis in R (http://www.r-project.org/) developed and maintained by Chun-Ying Lee and Yung-Jin Lee. PKfit utilizes all available packages for R to integrate this PK tool. These packages include lsoda (in odesolve package) for solving all differential equations used to define the PK models; three different data fitting algorithms: nls for Gauss-Newton for non-linear regression; optim for Nelder-Mead simplex for minimization; and genoud for the genetic algorithm. A menu-driven interface was built. A variety of pharmacokinetic models were pre-defined in PKfit: intravenous drug administrations with bolus or infusion, extravascular drug administrations, the linear (1st-order absorption/elimination) models and the nonlinear (Michaelis-Menten) models. Two weighting schemes, 1/Cp (obs) and 1/Cp^2 (obs), were also implemented. The output from PKfit includes a summary table (time, observed and calculated concentrations, weighted residuals, area under plasma concentration curve, and area under the first moment curve), goodness-of-fit statistic, final PK parameter values, model selection criteria (Akaike's Information Criterion (AIC), Schwarz's Bayesian Criterion (SBC) and Log likelihood) and diagnostic plots for nls such as linear plots, semi-log plots, and residual plots. PKfit is an open-sourced freeware under the GPL license. System requirements: R (>= 2.9.0), odesolve, and rgenoud; Hardware requirements: now PKfit can run normally on Windows NT/XP and Mac OS X version. Contact: Yung-jin Lee, Ph.D., e-mail: mobilePK@gmail.com
PK Functions for Microsoft Excel
by Joel Usansky, Atul Desai, and Diane Tang-Liu. Download the Word document first for a description and installation instructions
PK-Map
is designed for use in the early optimization phase. It is based on
mechanistic, biophysical models to predict ADME-properties like fraction
absorbed or volume of distribution from physicochemical data (measured or
calculated) for larger sets of compounds. Its strength is a powerfull
visualization and evaluation of the generated data sets including the
possibility of building selection rules on the real ADME properties directly
instead of basic phys.-chem. data.
Provided by Bayer Technology Services GmbH. For more information and contact
details see website: http://www.bayertechnology.com/pk-map/
provides the following features: Non-compartmental PK analysis, Urine data analysis, Superposition, Compartmental PK analysis, Pharmacodynamic analysis, Dissolution data analysis and modeling, In vitro Ð In vivo correlation (IVIVC), Simulation Ð PK, PD, IVIVC, Reporting, Validation
(Open Systems Pharmacology) is a whole-body physiology based pharmacokinetic (PBPK) simulation and analysis software. Reliable, powerful and easy-to-use modeling and simulation tools for pharmaceutical and other life-sciences applications. Qualified and accepted by the scientific community including academia, regulatory agencies and industry. Available free to everyone. Provided by Open Systems Pharmacology. For more information see website: https://www.open-systems-pharmacology.org
PK-SIM - PAMed
is a shareware version of a Windows based PK simulator that
supports a large library of anesthetic drugs. It is designed to
simulate the clinical administration of drugs over a time period up
to 24 hours. Bolus and infusion regimens can be easily modeled as
well as effect site and plasma CACI. Context-sensitve decay times and
a PK constant converter are also supported. Plots can be printed or
exported to slide making programs. Multiple plots can be overlaid on
a single chart to facilitate comparisons among drugs in a given class
as well as among different classes. Download PK-SIM via ftp
by Guenther Hochhaus
PKSolver
is a menu-driven add-in program for Microsoft Excel written in Visual Basic for Applications (VBA), for solving basic problems in pharmacokinetic (PK) and pharmacodynamic (PD) data analysis. The program provides a range of modules for PK and PD analysis including noncompartmental analysis (NCA), compartmental analysis (CA), and pharmacodynamic modeling. Two special built-in modules, multiple absorption sites (MAS) and enterohepatic circulation (EHC), were developed for fitting the double-peak concentrationÐtime profile based on the classical one-compartment model. In addition, twenty frequently used pharmacokinetic functions were encoded as a macro and can be directly accessed in an Excel spreadsheet. PKSolver simplified the PK and PD data analysis process and its output could be generated in Microsoft Word in the form of an integrated report. The program provides pharmacokinetic researchers with a fast and easy-to-use tool for routine and basic PK and PD data analysis with a more user-friendly interface.
It should be noted that PKSolver is a free program, everyone interested in it can download from:
http://dx.doi.org/10.1016/j.cmpb.2010.01.007
providing they have the ability to get fulltext from ScienceDirect. Also available from https://www.boomer.org/boomer/software/pksolver.zip (with permission).
System requirements: Microsoft Office (2003/2007/2010), Platforms: Microsoft Windows (XP/Vista/7). Contact for support or upgrade: Zhang Yong, Ph.D, China Pharmaceutical University, E-mail: zhangyongcpu@163.com, or Huo Mei-Rong, Ph.D, China Pharmaceutical University, E-mail: huomeirong156@sohu.com.
is a library package
for R to perform non-parametric and parametric pharmacokinetic-pharmacodynamic population and individual modeling and simulation.
A Free Visual Compartmental Population Analysis Program.
The program POP3CM provides a graphical user interface for the analysis of a
three compartment model. The analytic solution for the differential equations,
and their derivatives with respect to the parameters,
are built into the program.
PopKinetics
is a free NIH-funded (R01) plug-in for SAAMII created by the SAAM institute in Seattle. It functions as the population PK analysis taking the compartmental models built in SAAMII, such as the typical 1- or 2-compartment models.
It has a user interface that is easy to use ( no programming or pseudo-code is needed). PopKinetics includes a powerful simulator to simulate populations with variability in data and model parameters. It computes the Standard Two-Stage and Iterated Two-Stage approaches for population parameters with their confidence intervals. Few if any assumptions about the population are necessary prior to an analysis. For example, clinical trials can be simulated to determine the effect of varying dosing regimens. It is now distributed by Nanomath LLC (Simone Perazzolo)- www.nanomath.us. For info, contact and collaborations: saam2@nanomath.us
by ClinPharm International was designed for
the teaching and practice of clinical pharmacokinetics.
PsN (Perl-speaks-NONMEN) is a collection of Perl modules and programs aiding in the development of non-linear mixed effect models using NONMEM. Authors: Mats Karlsson, Niclas Jonsson, Andrew Hooker and Kajsa Harling (2008)
is a Julia-based comprehensive platform for pharmaceutical modeling and simulation.
RADKinetics by RADSoft Co. Products is a pharmacokinetics program for any pharmacist interested in dosing of Gentamicin and Vancomycin.
is an interactive training software aimed at understanding dose finding
of a new drug with the help of PK/PD principles and computer simulation provided by ecpm@unibas.ch.
is available from L.A. Zech and P.C.
Greif, Laboratory of Mathematical Biology, Building 10, Room 4B-56, NIH/NCI,
Bethesda, MD 20892 Internet: zech@ncifcrf.gov. The program is provided as
compiled programs for VAX VMS and MS DOS computers. The program performs
nonlinear regression in batch (SAAM) or conversational mode (CONSAM). The
SAAM/CONSAM programs are kindly provided by the USPHS/NIH/DRR-NHLBI-NCI joint
development project.
Reference:
is a NIH-funded, top-of-the-art kinetic modeling, and easy-to-use compartmental software. It has been used from the late 90s to these days for drugs, nutrients and tracer kinetic analysis. Among its creators, names like Foster, Vicini and Cobelli have assured quality and deliverability. SAAMII has an unmatched user interface that allows the user (also non-modelers) to quickly prototype a model and understand the kinetics of their data. Is well-known by the FDA reviewers these days for PK (compartmental) assessments. It does not include a non-compartmental module. It was revisited for bug-fixing and GUI improvement by TheEpsilonGroup (now Abbot) in 2019 with a new version, 2.3. This v2.3 is now distributed in both the latest macOS and Windows options by Nanomath LLC (Simone Perazzolo). For info: www.nanomath.us, or saam2@nanomath.us.
The S-ADAPT Program provides an environment for performing
population analysis of data, with or without covariates, using PK/PD
models with extensive simulation tools and many current state-of-the
art nonlinear mixed-effect estimation methods such as MCPEM, SAEM and
full Bayesian MCMC algorithm
R package developed by S. Bihorel (sb.pmlab@gmail.com) as a user-friendly toolkit for modeling and simulation in the field of pharmacometrics. scaRabee allows the simulation and optimization of models defined with closed form solutions, ordinary or delay differential equations using the R language (R >= 2.11). scaRabee is an open-source software distributed under the GPL license. More details available at http://code.google.com/p/pmlab/
provides comprehensive parameter fitting for model equations. Equations can be nonlinear algebraic, implicit algebraic, ordinary differential equations, Laplace transforms, or combinations of these.
is a general purpose simulation software package
designed to assist in the study of complex systems whose properties can be represented
by algebraic, differential, and difference equations. Available from
Simulation Resources, Inc.
includes a fully automated whole-body PBPK model that incorporates enzyme kinetic data from routine in vitro studies. Simcyp is a powerful tool not only for typical PBPK modelling of absorption and distribution but also gives unprecedented advantages in simulation metabolic drug-drug interactions and individual characteristics that determines the variability in drug exposure. Address: 100 Overlook Center, Suite 101, Princeton, NJ 08540 USA. email: sales@certara.com
is a clinical pharmacology simulation tool that creates a realistic clinical experience. It is built on mathematical models of the physiology of body systems that simulates real life reactions to diseases and drugs.
is a PK-PD-Disease model simulator. It provides the ability to perform Monte Carlo simulations and subsequently to evaluate study designs and dosing strategies using public, published or custom-developed nonlinear mixed-effects models, in order to explore the impact of variables on outcomes. The software was developed in collaboration with F. Hoffman La-Roche for 3 years, after which SGS Exprimo has continued developing new features.
This package was created by Hsin-ya Lee and Yung-jin Lee. It was designed to analyze pharmaceutical stability data. We follow the ICH guideline 'Q1E Evaluation for Stability Data' (from USA FDA site) to design this tool (Here's its .pdf). This guideline describes when extrapolation should be considered as proposing a retest period for a drug substance or a shelf life of a drug product that extends beyond the period covered by available data from the stability study under the long-term storage condition. Stab for R is an open-sourced freeware under the GPL license. System requirements: R (>= 2.9.0); Platforms: MS Windows (XP/Vista), Mac, and Linux-PC. Contact: Yung-jin Lee, Ph.D., e-mail: mobilePK@gmail.com.
TCIWorks is a computer program designed for dose optimisation for individual patients to be used as a part of routine clinical care
A variant application for R based on JPKD except no user defined model function. It was developed and maintained by Miou-Ting Chen and Yung-Jin Lee. TDM can be used to estimate individual pharmacokinetic parameters with one or more drug serum/plasma concentrations obtained from a single subject or multiple subjects using OpenBugs (an open-source BUGS, Bayesian inference Using Gibbs Sampler with Markov Chain Monte Carlo integration) interfaced through the R package - BRugs. It includes as many clinical frequently-used drug models as JPKD. Besides, it also provides dosage adjustment functions. Diagnostic plots after parameter estimations include updated-history (trace) plots and probability density function (pdf) plots for each parameter. tdm for R is an open-sourced freeware under the GPL license. System requirements: R (>= 2.9.0) and BRugs; Platforms: now TDM only runs on Windows NT/XP because OpenBugs can only run on Windows. Contact: Yung-jin Lee, Ph.D.,email: mobilePK@gmail.com
T.D.M.S. 2000 for Windows Version 7.0
is a Windows program that assists in therapeutic drug monitoring in the clinical setting. The program has preprogrammed population values for 16 clinically monitored drugs as well as a generalized one-compartment "user's choice" model. The program performs both Bayesian and nonlinear least-squares fitting for linear one- and two-compartment drugs. A customizable report suitable for medical record inclusion can be printed. Version 7.0, released in April 2007, has a new implementation of a non-steady-state Bayesian phenytoin fitting program using an exact (iterative) solution to C(t). A demonstration version of the program can be downloaded at http://www.tdms2000.com/
is available from Gustav Fischer
(VCH Publishers, Inc.). This MS DOS program performs non-compartmental and model
based analyses.
Reference: Tanswell P and Koup J: TopFit: a PC-based
pharmacokinetic/pharmacodynamic
data analysis program. 1993, Int. J. Clin. Pharmacol. Ther. Tox.
31(10)514-420.
collection contains many modules for clinical and research based pharmacokinetic analyses.
These modules are written for the IBM PC. These modules include the USC*PACK PC Clinical Collection
(GENT, TOB, NET, AMIK, MB, MLS, PASTRX, NPEM [see above]) and BOXES PC Modeling Collection
(MODEL, ID, ODE, SIM, BOXES, etc). Further information can be obtained from
Roger Jelliffe or the WWW server.
is a Windows version of the original interactive biological modeling program, CONSAAM, developed in 1980 at NIH. Supporting almost all the features of CONSAAM, WinSAAM additionally brings to the user, features of Windows thereby enhancing the productivity of the application environment. WinSAAM is maintained by Peter C. Grief.
This Application has been developed for tracer modelling in PET at Paul Scherrer Institute, Switzerland.
is an R-based model building aid for population analysis using NONMEM. It facilitates data set checkout, exploration and visualization, model diagnostics, candidate covariate identification and model comparison.
Copyright 2001-2021 David W. A. Bourne (david@boomer.org)