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Modeling ADMET.

Jayeeta Ghosh1, Michael S Lawless1, Marvin Waldman1

  • 1Simulations Plus, Inc., 42505 10th Street West, Lancaster, 93534-7059, CA, USA.

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|June 18, 2016
PubMed
Summary
This summary is machine-generated.

Computational tools predict drug molecule ADMET profiles early in discovery. This approach minimizes costly late-stage failures due to poor pharmacokinetics and toxicity, streamlining drug development.

Keywords:
ADMETAdsorptionDistributionMetabolism

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Area of Science:

  • Drug Discovery and Development
  • Computational Chemistry
  • Pharmacokinetics

Background:

  • Drug discovery is expensive and time-consuming.
  • Late-stage failures are often due to poor Adsorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) profiles.
  • Early identification of ADMET issues is crucial.

Purpose of the Study:

  • To detail the development and application of ADMET models.
  • To demonstrate the use of ADMET Predictor™ 7.2 software.
  • To highlight the importance of early ADMET profiling in drug discovery.

Main Methods:

  • Development of in silico ADMET models.
  • Application of computational tools for prediction.
  • Utilizing ADMET Predictor™ 7.2 software for analysis.

Main Results:

  • Established methods for developing and applying ADMET models.
  • Demonstrated the practical use of ADMET Predictor™ 7.2.
  • Provided a framework for early-stage ADMET assessment.

Conclusions:

  • Early ADMET profiling is essential for efficient drug discovery.
  • Computational tools like ADMET Predictor™ 7.2 facilitate early assessment.
  • Integrating ADMET models reduces late-stage attrition and development costs.