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Related Experiment Videos

Pharmacokinetically based mapping device for chemical space navigation.

Tudor I Oprea1, Ismael Zamora, Anna-Lena Ungell

  • 1EST Chemical Computing, AstraZeneca R&D Mölndal, S-43183 Mölndal, Sweden. Oprea@astrazeneca.com

Journal of Combinatorial Chemistry
|July 9, 2002
PubMed
Summary
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ChemGPS and VolSurf combined (GPSVS) effectively map chemical space for drug permeability and solubility. This tool aids in predicting drug properties aligned with FDA guidelines.

Area of Science:

  • Computational chemistry and cheminformatics.
  • Drug discovery and development.
  • Pharmacokinetics and biopharmaceutics.

Background:

  • ChemGPS provides a consistent chemical space map using rules and chemical structures.
  • VolSurf descriptors are relevant for predicting ADME properties.
  • The biopharmaceutics classification system (BCS) is crucial for drug development.

Purpose of the Study:

  • To investigate the combination of ChemGPS and VolSurf (GPSVS) for mapping chemical space.
  • To assess GPSVS's correlation with permeability and solubility according to BCS guidelines.
  • To evaluate GPSVS for predicting drug properties relevant to the FDA.

Main Methods:

  • Utilizing ChemGPS molecules as objects and VolSurf descriptors as rules.

Related Experiment Videos

  • Applying principal component analysis to the combined GPSVS dataset.
  • Correlating GPSVS principal components with permeability and solubility datasets.
  • Analyzing the angle between the two property axes.

    • Main Results:

    • The first GPSVS principal component directly correlates with passive transcellular permeability across various datasets.
    • The second GPSVS principal component correlates with solubility, as shown in partition and intrinsic solubility datasets.
    • The two property axes in GPSVS are not orthogonal, forming an angle of approximately 43 degrees.

    Conclusions:

    • GPSVS effectively maps chemical space concerning permeability and solubility.
    • The tool aligns with FDA recommendations for the biopharmaceutics classification system.
    • GPSVS offers a predictive framework for key drug properties in early development.