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.

Incorporating programs mentioned in:


This file was last modified: Friday 05 Apr 2013 at 07:12 AM
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)

acslXtreme

from the AEgis Technologies Group, Inc. - provides physiologically based pharmacokinetic (PBPK) and pharmacodynamic (PD) simulation software for the pharmaceutical research and development process. With acslXtreme, scientists and researchers are able to develop predictive models of new and potential drug products, from pre-clinical development to post-market studies.

ADAPT II

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. Supplied as FORTRAN code for VAX VMS, MS DOS, and SUN UNIX system. 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. * Reference: D'Argenio, D.Z. and Schumitzky, A. 1992 ADAPT II User's Guide, Biomedical Simulation Resource, University of Southern California, Los Angeles

APIS

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. *

Bear (BE/BA for R)

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

Berkeley Madonna

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

Biokmod

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.

BiokmodWeb

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. *

BOOMER/MULTI-FORTE

by D.W.A. Bourne, College of Pharmacy, University of Oklahoma, 1110 N. Stonewall Ave, Oklahoma City, OK 73117-1223 Tel (405) 271-6471 FAX (405) 271-3830 Internet: david-bourne@uokhsc.edu [Bourne, 1986; Bourne, 1989]. Supplied as compiled programs for Macintosh (including PowerMac), MS DOS, and VAX VMS systems. 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) or using FORTRAN statements (MULTI-FORTE). Demonstration versions for the are available. * Reference: Bourne, D.W.A. 1986 Multi-Forte, a microcomputer program for modeling and simulation of pharmacokinetic data, Computer Methods and in Biomedicine, 23, 277-281, 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

CalcuSyn

for Windows is an analyzer of combined drug effects, able automatically to quantify phenomena such as synergism and inhibition.

C.O.A.G. Expert

is a Windows based program for managing all aspects of outpatient oral anticoagulation, by Dennis Mungall, which can be downloaded for free.

CombiTool

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. *

CXT

(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.

Cyber Patient

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.

DATAKINETICS

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

DDI Predict

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.

DRUGCALC

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. *

EDFAST

from Biosoft is for fitting and simulating linear pharmacokinetic models. *

ERDEM

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.

GastroPlus

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.

GraphPad Prism

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.

ivivc for R

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.

JGuiB (freeware)

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

JPKD (freeware)

(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 user’s 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 user’s 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).

Kinetica

Thermo Electron'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/.

KINETICS for Windows

is software for pharmacokinetic dosing of 150 drugs by Rick Tharp.

MacDope

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.

MedRoc-A

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

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.

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

mobilePK

A clinical pharmacokinetic (or therapeutic drug monitoring, TDM) tool for mobile devices including PalmOS v5 PDA phones (Tréo 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

ModelMaker

is a powerful Windows simulation modeling package designed for scientists and engineers.

ModKine

is a kinetics modeling program with custom features for pharmacokinetics and pharmacodynamics (Windows) from Biosoft.

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

MONOLIX

MONOLIX is a free software dedicated to the analysis of non linear mixed effects models.

MultiSimplex

is software for sequential experimental design and optimization. Published by Grabitech it runs on Windows systems.

MW\PHARM

by MEDIWARE - Pharmacokinetic analysis in clinical pharmacy. Dosage regimen calculations, dosage regimen re-calculation, curve fitting, Bayesian parameter estimation, Iterative Two-Stage Bayesian population analysis * contact: vanessene@cs.com

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.

NMQual

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.

NONMEM

by S.L. Beal and L.B Sheiner. The program is provided as FORTRAN source code for UNIX, IBM, and other computers. 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

NPEM

(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

PAVA

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

PCDCON

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

PCModfit

PDx-IVIVC

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.

PDx-Pop

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

Pharsight Trial Simulator

is a comprehensive computer-assisted trial simulation software system. By Pharsight Corporation, 800 W El Camino Real, Suite 200, Mountain View, CA 94040, 650-314-3800. email: info@pharsight.com web: http://www.pharsight.com/ or http://www.pharsight.com/products/trial_simulator/

Physiological Parameters for PBPK Modeling Version 1.0 (P3M)

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.

PKAnalyst for Windows

provides the capability of simulation and parameter estimation for pharmacokinetic models.

PK: Basic Pharmacokinetics for R

A pharmacokinetic tool for data analysis in R (www.r-project.org) developed and maintained by Martin J. Wolfsegger and Thomas Jaki

PKBugs

is an efficient and user-friendly interface for specifying complex population pharmacokinetic/pharmacodynamic (PK/PD) models within the widely-used WinBUGS software.

PBPK 1.0 for Excel

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

PKQuest

PBPK modeling and deconvolution program by David Levitt

PKfit for R

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/

PK-Sim

is a whole-body physiology based pharmacokinetic (PBPK) simulation software. It is based on a universal, ready to use PBPK-model whose parameters are determined from a small set of physicochemical properties plus in-vitro biochemical data as e.g. metabolisation rates. It is ideally suited to predict fraction absorbed, bioavailability, organ specific pharmacokinetics and others. Moreover, due to easily changeable physiological properties optimized PK-Sim models have a high value in predicting and evaluating the behavior in humans including the prediction of pharmacokinetics in particular sub-populations. Provided by Bayer Technology Services GmbH. For more information and contact details see website: http://www.pk-sim.com

PK-SIM

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

PK Simulations

by Guenther Hochhaus

PK Solutions

is an Excel-based noncompartmental pharmacokinetics software program. The software features easy access to noncompartmental results for researchers and educators and its interactive nature gives ample opportunity for answering "What if?" questions as well as illustrating the principles of pharmacokinetics.

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 concentration–time 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 http://www.boomer.org/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.

POP3CM

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

PopKinetics is a population analysis program. It is a companion application to SAAM II that uses parametric algorithms, Standard Two-Stage and Iterated Two-Stage, to compute population parameters and their confidence intervals. PopKinetics operates directly on SAAM II study files. Just point and click to set up an analysis; no programming or pseudo-code is needed. Few if any assumptions about the population are necessary prior to an analysis. Detailed on-line help is included. PopKinetics includes a powerful simulator to simulate populations with variability in data and model parameters. For example, clinical trials can be simulated to determine the effect of varying dosing regimens. You can test single-subject models using Monte Carlo techniques with the simulator. Available from the SAAM Institute, info@saam.com, phone (206)729-1315, fax (206)729-7854.

P-PHARM

a population pharmacokinetic-dynamic data modelling program from InnaPhase. Uses a two-stage procedure (rich data) and/or an EM-type algorithm (sparse data), this has now been incorporated into Kinetica, if you still have a copy of P-Pharm please contact sales@innaphase.com to find out how to upgrade to the most current version of Kinetica.

P-PHARM

  a population pharmacokinetic-dynamic data modeling program from Thermo Electron Corporation. Uses a two-stage procedure (rich data) and/or an EM-type algorithm (sparse data), this has now been incorporated into Kinetica, if you still have a copy of P-Pharm please contact sherwin.sy@thermo.com to find out how to upgrade to the most current version of Kinetica.

Practical Pharmacokinetics

by ClinPharm International was designed for the teaching and practice of clinical pharmacokinetics.

RADKinetics

by RADSoft Co. Products is a pharmacokinetics program for any pharmacist interested in dosing of Gentamicin and Vancomycin.

RIDO and RIDO plus

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.

SAAM/CONSAM

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:

SAAM II

is a compartmental (differential equations) and numerical (algebraic equations) modeling program which can be used in the analysis of pharmacokinetic, pharmacodynamic and enzyme kinetic studies. It is designed to help researchers easily create models, perform simulations and fit experimental kinetic data resulting in parameter estimates and their associated errors. SAAM II has a user-friendly graphical user interface which is fully menu-driven. Development of SAAM II, at the University of Washington, Seattle, was supported by a Research Resource grant from the National Institutes of Health. SAAM II is available for PC Windows (Win95/98, NT). The Macintosh version (68030 or higher (with FPU), PowerMac) is still available but no longer supported. Available from the SAAM Institute, info@saam.com, phone (206)729-1315, fax (206)729-7854. A demo version is available on the website.

S-ADAPT

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

scaRabee

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/

Scientist for Windows

provides comprehensive parameter fitting for model equations. Equations can be nonlinear algebraic, implicit algebraic, ordinary differential equations, Laplace transforms, or combinations of these.

SCop (Simulation Control Program)

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.

Simcyp

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. For more information see http://www.simcyp.com/.

stab for R

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

TCIWorks is a computer program designed for dose optimisation for individual patients to be used as a part of routine clinical care

tdm for R

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/

TopFit

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.

USC*PACK

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.

WinNonlin

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. By Pharsight Corporation, 800 W El Camino Real, Suite 200, Mountain View, CA 94040, 650-314-3800. email: info@pharsight.com web: http://www.pharsight.com/ or http://www.pharsight.com/products/winnonlin/

WinNonMix

is a program for nonlinear mixed-effects modeling provided in an interactive and easy-to-use Windows application. By Pharsight Corporation, 800 W El Camino Real, Suite 200, Mountain View, CA 94040, 650-314-3800. email: info@pharsight.com web: http://www.pharsight.com/ or http://www.pharsight.com/products/winnonmix/

WinSAAM

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.

Xfitool

This Application has been developed for tracer modelling in PET at Paul Scherrer Institute, Switzerland.

Xpose

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 2001-3 David W. A. Bourne (david@boomer.org)