Structure-ADMET relationships based on a small number of compounds cannot describe the chemical space of drugs properly and possess low predictive power on novel compounds. A few years ago we started to build up our comprehensive and highly annotated ADME/Tox database. This unique pharmacokinetic data collection currently contains more than 16.000 data entries.

Reliable tools to predict ADME/Tox-properties can be derived from this database in order to identify and prioritise promising drug candidates:

•      Bioavailability, clearance, elimination half life, type of elimination, metabolic stability

•      Absorption, solubility, log P, log D, P-gp transport

•      Volume of distribution, plasma protein binding

•      Blood brain barrier permeability, CNS activity, CNS-related side effects

•      Toxicity, hepatotoxicity, cardiotoxicity, carcinogenicity, mutagenicity

•      Drug-drug interactions, CYP450 inhibition/induction
 

Application of customised tools derived from our ADME/Tox database improve the identification of potential risks in order to reduce clinical failures.

MolScore-products can be combined with other predictive tools to identify the most suitable drug candidates for further development, see lead selection & prioritisation.

MolScore products
 preselect compounds which display the highest probability to become a successful drug.
 

Drug Pattern
can contain information about structural composition, chemical topology, ADME characteristics, toxicity-profile, synthetic availability, bioavailability, etc.
 

PharmaInformatic´s ADME/Tox-Database

 
Our proprietary
platform technology
contains tens of millions of substances together with experimental data,
tens of thousands of 3D- models and
a huge amount of related scientific data.
 

 
The number of potential molecules in pharmaceutical in-house databases has increased to such an extent, that the screening of all substances for possible drug applications has become ineffective and highly
cost-sensitive.