Computational tools for ADMET

ADMET stands for Absorption, Distribution, Metabolism, Excretion and Toxicity. The prediction of the ADMET properties plays an important role in the drug design process because these properties account for the failure of about 60% of all drugs in the clinical phases. Where traditionally ADME tools were applied at the end of the drug development pipeline, nowadays ADME is applied at an early phase of the drug development process, in order to remove molecules with poor ADME properties from the drug development pipeline and leads to significant savings in research and development costs.

Web Servers/Databases/Mirror Sites:

Free Available Software:

Softwares Description
DSSTox Distributed Structure-Searchable Toxicity (DSSTox) Public Database
The Carcinogenic Potency Database (CPDB)a unique and widely used international resource of the results of 6540 chronic, long-term animal cancer tests on 1547 chemicals.
PK Tutor Free Excel Tools for PK & ADME Research and Education


Web ServersDescription
PreADMET ADMET Predictionpredict permeability for Caco-2 cell, MDCK cell and BBB(blood-brain barrier), HIA(human intestinal absorption), skin permeability and plasma protein binding
PreADMET Toxicity Predictionpredict toxicological properties from chemical structures, such as mutagenicity and cacinogenicity
Molinspiration Calculation of Molecular Properties and Drug-likeness

Commercial Software

Softwares Description
chemTree Predict ADME/Tox Properties(free trial available)
MDL®Metabolite DatabaseA complete metabolism information system
MDL®Toxicity Databasestructure-searchable bioactivity database of toxic chemical substance
Volsurfa computational procedure to produce 2D molecular descriptors from 3D molecular interaction energy grid maps
MetaSitea computational procedure specially designed to predict the site of metabolism for xenobiotics starting from the 3D structure of a compound
GRIDa computational procedure for determining energetically favourable binding sites on molecules of known structure
MoKain-silico computation of pKa values
Shopuseful to guide the Scaffold Hopping procedure during the Drug Discovery process
Tsar 3.2structure-activity software that assists in identifying new drug leads with automatic ADME calculation, FIRM analysis, virtual library enumeration, and database connectivity
MetabaseA Superior, Low Cost, Excel-Based Radioanalytical LIMs System for Radioanalytical ADME/PK Studies
ADME/Toxicity Property Calculatorin-silico screening based on known ADME/Toxicity knowledge base
TOPKATPredictive Toxicology
MetabolismDatabase of metabolic pathways in numerous species
ADMET allow to eliminate compounds with unfavorable ADMET characteristics early on to avoid expensive reformulation later, and to evaluate proposed structural refinements that are designed to improve ADMET properties, prior to resource expenditure on synthesis.

Web Interface on Libraries:

There are number of libraries (e.g. R, Bioconductor, Biojava) which provides number of tools. Though these libraries are powerful but one need expertise in computer. Development of web interfaces over these libraries are going on in order to provide service to users who have little or no knowledge of computer.

Standalone Software:

Standalone Softwares Description
ALOGPS 2.1free on-line logP logD logS logW pKa calculation prediction
ASNNASNN explicitly corrects bias of neural network ensemble


  • ADMET Resources