Computational tools for Pharmainformatics

Pharmainformatics plays an important role in Drug design. It includes various areas like Pharmacodynamics, pharmacokinetics, Computational Chemistry, Combinatorial Chemistry, ADME Informatics, Cheminformatics, Toxicology, Metabolic Modeling etc. Pharmacodynamics is the study of the biochemical and physiological effects of drugs on the body or on microorganisms or parasites within or on the body and the mechanisms of drug action and the relationship between drug concentration and effect. Pharmacokinetics is a branch of pharmacology dedicated to the determination of the fate of substances administered externally to a living organism. The principles of Pharmacokinetics and Pharmacodynamics are useful to decide the dosage regimen which have desired therapeutic response with minimum toxic effects.

Web Servers/Databases/Mirror Sites:

Free Available Software:


Softwares Description
BiokmodWebcontains some features of the Mathematica Tool BIOKMOD to be applied in pharmacokinetic
BiokmodA Mathematica toolbox for solving system of differential equations, fitting coefficients, convolution, and more, with application for modeling
Boomer a simulation and modeling program for pharmacokinetic and pharmacodynamic data analysis
CXT a program for analysis of linear dynamic systems
Cyber PatientTMWindows based multimedia pharmacokinetic (PK) simulation program
JGuiB A GUI program written in Java is designed to work with Boomer
JPKD clinical pharmacokinetic (CPK) services
NCI DIS 3D Database The National Cancer Institute 3D structure database
TTD: Therapeutic Target Database
CLiBE: Computed Ligand Binding Energy
AntiCancer Agent Mechanism Database: The Anti-cancer Agent Mechanism Database is a set of 122 compounds with anti-cancer activity and reasonably well known mechanism of action.
Standard Agent Database
DART: Drug Adverse Reaction Target
ADME-AP: ADME-Associated Protein
Chemicals with Pharmaceutical Activity - A 3D Structural Database Database contains 400 compounds in alphabetical order.
MacDope demonstrates how drugs and their metabolites are distributed in the body as a function of time following administration.
HIC-Up Hetero-compound Information Centre

Commercial Software

Commercial Softwares Description
PKPD Software Server Pharmacokinetics/Pharmacodynamics Software Server site.
acslXtreme PK/PD ToolKit
Berkeley Madonna Modelling and Analysis of Dynamic Systems
CalcuSyn an analyzer of combined drug effects, able automatically to quantify phenomena such as synergism and inhibition.
DATAKINETICS Pharmacokinetics Dosing program
Kinetica fast high-throughput data analysis for clinical, preclinical, discovery, drug metabolism and drug delivery settings.
PK Solutions easy, interactive, comprehensive pharmacokinetic analysis
SAAM II compartmental (differential equations) and numerical (algebraic equations) modeling program which can be used in the analysis of pharmacokinetic, pharmacodynamic and enzyme kinetic studies.

Web Interface on Libraries:

Name Description
ivivc for R created for data analysis of ivivc modeling and model validation
PKfit for RA Data Analysis Tool for Pharmacokinetics
PK: Basic PharmacokineticsEstimation of pharmacokinetic parameters
tdm for Ran R package for therapeutic drug monitoring