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Applicability Domains and Consistent Structure Generation.

Hiromasa Kaneko1, Kimito Funatsu1

  • 1Department of Chemical System Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, 113-8656, Japan.

Molecular Informatics
|January 27, 2017
PubMed
Summary
This summary is machine-generated.

Define the applicability domain (AD) for quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) models. A structure generator modifies molecules outside the AD to improve model reliability for new molecular designs.

Keywords:
Applicability domainChemoinformaticsMolecular designQSARQSPRStructure generation

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Quantitative structure-activity relationship (QSAR) and quantitative structure-property relationship (QSPR) models are crucial for predicting molecular activity and properties.
  • Reliable predictions require defining the applicability domain (AD) to ensure virtual molecules are similar to training data.
  • Molecules outside the AD yield unreliable estimations, limiting their utility in de novo molecular design.

Purpose of the Study:

  • To present methods for constructing applicability domain (AD) models for QSAR and QSPR.
  • To introduce a novel structure generator tool.
  • To enable the modification of molecular structures falling outside defined ADs.

Main Methods:

  • Review and description of various methods for AD model construction.
  • Development of a structure generator algorithm.
  • Integration of AD definition with molecular structure modification.

Main Results:

  • Established methodologies for defining ADs in QSAR/QSPR modeling.
  • Demonstrated the capability of the structure generator to alter molecules.
  • Showcased the potential to bring external molecules within the AD.

Conclusions:

  • Applicability domains are essential for the reliable use of QSAR and QSPR models.
  • The proposed structure generator offers a solution for handling molecules outside the AD.
  • This approach enhances the utility of computational models in de novo molecular design.