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 |
Online:
| Web Servers | Description |
|---|---|
| PreADMET ADMET Prediction | predict permeability for Caco-2 cell, MDCK cell and BBB(blood-brain barrier), HIA(human intestinal absorption), skin permeability and plasma protein binding |
| PreADMET Toxicity Prediction | predict 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 Database | A complete metabolism information system |
| MDL®Toxicity Database | structure-searchable bioactivity database of toxic chemical substance |
| Volsurf | a computational procedure to produce 2D molecular descriptors from 3D molecular interaction energy grid maps |
| MetaSite | a computational procedure specially designed to predict the site of metabolism for xenobiotics starting from the 3D structure of a compound |
| GRID | a computational procedure for determining energetically favourable binding sites on molecules of known structure |
| MoKa | in-silico computation of pKa values |
| Shop | useful to guide the Scaffold Hopping procedure during the Drug Discovery process |
| Tsar 3.2 | structure-activity software that assists in identifying new drug leads with automatic ADME calculation, FIRM analysis, virtual library enumeration, and database connectivity |
| Metabase | A Superior, Low Cost, Excel-Based Radioanalytical LIMs System for Radioanalytical ADME/PK Studies |
| ADME/Toxicity Property Calculator | in-silico screening based on known ADME/Toxicity knowledge base |
| TOPKAT | Predictive Toxicology |
| Metabolism | Database 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 2.1 | free on-line logP logD logS logW pKa calculation prediction |
| ASNN | ASNN explicitly corrects bias of neural network ensemble |
Links: