Creative Biostructure

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MagHelix™ ADMET Modeling & Profiling

It is very important to evaluate the absorption, distribution, metabolism, excretion and toxicity (ADMET) of the lead candidates with high accuracy. Creative Biostructure has therefore established the MagHelix™ ADMET Modeling & Profiling platform for the R&D on functions and characterizations.

ADMET Modeling

ADMET affects the performance and pharmacological activity of a compound, and plays a critical role in every step of drug discovery. ADMET modeling can be used in drug research and development as well as health risk evaluation. Our service can describe the disposition of a pharmaceutical compound within an organism. For example, Physiology-Based Pharmacokinetic (PBPK) modeling is used to predict ADMET of a chemical in human and other animal species.

Creative Biostructure has established multiple MagHelix™ proprietary ADMET models to evaluate a variety of pre-clinical or (non-) clinical parameters as following:

Physiochemical Properties

Pharmacology

Metabolism

Molecular weight

Status

Metabolism

logP (experiment)

Administration

Half-time

logP (predicted, AB/logP)

Pharmacology

CYP450 metabolite profile

pKa (experiment)

Absorption

drug-drug interaction

logD (pH=7, predicted)

Intestinal absorption

Excretion

Solubility (experiment)

Absorption (description)

Excretion

logS (predicted, ACD/Labs)(pH=7)

Caco-2 permeability

Urinary excretion

logSw (predicted, AB/LogSw 2.0)

Human bioavailability

Clearance

Sw (mg/ml) (predicted, ACD/Labs)

Distribution

Toxicity

Sw (predicted)

Plasma protein binding

Description of toxicity

Number of hydrogen bond donors

Volume of distribution (Vd)

LD50(rat)

Number of hydrogen bond acceptors

blood-brain-barrier permeability

LD50(mouse)

Number of rotatable bonds

Transporter protein binding (P-gp)

genotoxicity

TPSA

Area under the curve (AUC)

aquatic toxicity


ADMET Modeling & Profiling
A diagram from Ndibewu and Ngobeni, 2013. Use of Analytical Methods and In-silico Techniques in Public Health Research. "Current Topics in Public Health", book edited by Alfonso J. Rodriguez-Morales, ISBN 978-953-51-1121-4.

ADMET Profiling

Creative Biostructure supplies MagHelix™ In vitro ADMET assays to assess the metabolism, bioavailability, pharmacology and toxicology of a compound. ADMET assays in the early stage can be integrated with medicinal chemistry and structure optimization, assessing the following properties of a compound: aqueous solubility under physiological conditions, metabolic and chemical stability, membrane permeability and inhibition of major metabolic enzymes (e.g., Cytochrome P-450 (CYP)).

In addition, our ADMET profiling service also includes the following analysis:

  • Metabolite profiling 
  • Metabolite mass balance and isolation from urine, blood, feces, etc
  • Metabolite structure elucidation
  • Metabolite synthesis
  • Animal species selection
  • CYP phenotyping
  • Induction of major CYP isoforms
  • Enhanced PAMPA & cell-based permeability models
  • Plasma protein binding
  • Cytotoxicity assays against human cell lines
  • Reactive metabolite evaluation
  • Time-dependent inhibition of CYP isoforms
  • Ames Tests for mutagenicity
  • Tissue and biological fluid extractions
  • Bioanalytical Method Development
  • Bioanalytical Studies

ADMET Modeling & Profiling,Wang and Urban, 2004. The impact of early ADME profiling on drug discovery and development strategy. Drug Discovery World

Creative Biostructure supplies the following MagHelix™ In vitro assay services that will benefit your projects:

Assay Development

  • Assay Technologies

Library Design and Screening

  • Targets
  • Targeted diseases
  • Library screening

Hit to Lead

  • Hit evaluation and lead identification
  • Mode of action
  • X-ray Crystallography
  • Customized NMR services

ADMET (Absorption, Distribution, Metabolism, Excretion and Toxicity) Modeling and Profilling

Natural Products