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ADME/Tox Prediction

ADME/Tox Prediction

The characterization of Absorption, Distribution, Metabolism, and Excretion (also known as ADME) and Toxicity are essential steps in drug development. ADME describes the disposition of a pharmaceutical compound within an organism, and has been applied in drug discovery to investigate the drug levels and kinetics of drug exposure to the tissues and hence influences the performance and pharmacological activity of the compound as a drug. It covers a lot of different assays investigating parameters such as membrane permeability, metabolic stability and toxicity. The ability to predict those properties rapidly and accurately from the 2D structures of the molecule is extremely helpful.

Profacgen strives to provide computational predictions of ADME, toxicological and physicochemical properties, as well as the analysis and interpretation of the predicted data. We take advantage of the most state-of-the-art ADME and Tox property prediction computational methods and software tools to quickly and accurately predict over 100 properties including solubility, logP and pKa etc.

ADME/Tox Prediction

Profacgen has a group of scientists with in-depth understanding of structure-property relationships. We help calculate the ADMET characteristics for collections of molecules such as synthesis candidates or compound libraries and then get the assessment for your compounds. The calculated results are used to eliminate compounds with unfavorable properties and to propose structural refinements designed to improve ADMET properties prior to synthesis. Our optimized protocol can combine ADMET predictions with VS and QSAR methods, leading to a significant cost reduction in the field of drug research.


 Inclusion of all microstates in pKa prediction
 CYP metabolite generation
 Confidence estimates for classification models
 Creation of your own QSPR/QSAR models
 Prediction of key oral and intravenous pharmacokinetic parameters (such as rate of metabolism etc.) and toxicity parameters (such as LD50 etc.) directly from the chemical 2D structure of compounds
 Prediction models are trained using large, well-validated datasets

The service of ADME/Tox prediction is highly customizable according to the specific requirements from the customers. Please do not hesitate to contact us for more details about our computer-aided drug design service.

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