ADME-Tox Modeling and Prediction

Poor absorption, distribution, metabolism, and excretion (ADME) properties and toxicities (Tox) are the main reasons for the failure of drug development. The improvement of research and development (R&D) efficiency depends to a large extent on the early evaluation of the druggability of compounds. However, current approaches for evaluating ADME-Tox properties are expensive and time-consuming and usually require extensive animal testing. Therefore, ADME-Tox prediction based on computer modeling techniques has become the preferred approach in early drug discovery. Creative Biostructure can rapidly predict various physicochemical properties of compounds (such as hydrophobicity, solubility, permeability, etc.), and apply predictive models for blood-brain barrier (BBB) permeability, drug bioavailability, P450, hERG toxicity and so on. We help you evaluate the ADME-Tox properties of compounds in the early stages of drug development so that compounds with undesirable ADME-Tox properties can be eliminated as early as possible, which can effectively reduce the failure rate of drug development.

In addition to using the developed predictive models to guide the identification and structural optimization of hit/lead compounds, we can also assist customers in developing more effective models. In the era of big data, we support the intelligent integration of existing in silico, in vitro, and in vivo ADME-Tox data to guide drug discovery. Our service can describe the disposition of a pharmaceutical compound within an organism. For example, the physiologically based pharmacokinetic (PBPK) model is used to predict ADME-Tox of a chemical in human and other animal species.

Creative Biostructure can evaluate various preclinical or (non-) clinical parameters including but not limited to:

Physiochemical PropertiesAbsorptionMetabolism
Aqueous (water) solubilityIntestinal absorptionHalf-time
Boiling pointCaco-2 permeabilityCYP450 metabolite profile
logD (lipophilicity based on pH for ionizable compounds)Oral bioavailabilityDrug-drug interaction
logP (lipophilicity)
pKa (acid dissociation)DistributionExcretion
Molecular weightPlasma protein bindingUrinary excretion
Number of hydrogen bond donorsVolume of distribution (Vd)Clearance
Number of hydrogen bond acceptorsBlood-brain-barrier permeability
Number of rotatable bondsTransporter protein binding (P-gp)Toxicity
Molar refractivityArea under the curve (AUC)Acute toxicity
Molar volumeGenotoxicity
Aquatic toxicity
hERG Inhibition

Capabilities and advantages of our ADME-Tox Modeling and Prediction services:

  • The low-cost and high-throughput characteristics of the predictive models allow for a more streamlined drug discovery process and increase preclinical success rates.
  • Bioavailability, safety, as well as activity, can be investigated in parallel.
  • We can apply some significant predictive models, such as human intestinal absorption, membrane transporters, PBPK, hERG toxicity, and so on.
  • The predicted ADME-Tox data can be utilized to assist virtual screening.
  • We have extensive experience in pharmacophore modeling and quantitative structure-activity relationship (QSAR) modeling.
  • We support the development of more effective ADME-Tox models and exploit machine learning to improve prediction accuracy.

Creative Biostructure provides a series of solutions involved in the computer-aided drug discovery (CADD) platform. The in silico ADME-Tox modeling and prediction services can screen out molecules with poor ADME-Tox performance from the drug development process, which can greatly save R&D costs. In addition, some in vitro ADME-Tox assay services will benefit your drug discovery project.


  1. Wang Y.; et al. In silico ADME/T modelling for rational drug design. Quarterly reviews of biophysics. 2015, 48(4): 488-515.
  2. Ferreira L L G, Andricopulo A D. ADMET modeling approaches in drug discovery. Drug discovery today. 2019, 24(5): 1157-1165.
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