Using Theoretical Descriptors in Structural Activity Relationships. 2. Polarizability Index

Abstract

Quantitative structure activity relationships (QSAR) have been used successfully in the past to develop predictive equations for numerous biological and physicochemical properties. Kamlet and Taft used linear solvation energy relationships (LSER), a subset of QSAR, to correlate over 100 solute/solvent dependent interactions with a set of empirically derived descriptors. A major difficulty with this approach has been the use of these empirically determined parameters. A new approach based upon the generalized LSER approach has been developed. This technique, called Theoretical LSER, uses only structural and quantum chemically derived descriptors. The introduction of a new electronic term based upon polarizability will be described. Keywords: Polarizability index; Structure activity relationships; Linear solvation energy relationships.

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Document Details

Document Type
Technical Report
Publication Date
Sep 01, 1988
Accession Number
ADA199594

Entities

People

  • George R. Famini

Organizations

  • Edgewood Chemical Biological Center

Tags

Communities of Interest

  • Biomedical

DTIC Thesaurus Topics

  • Air Force
  • Alcohols
  • Alkanes
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Engineering
  • Equations
  • Fish
  • Ketones
  • Organic Chemistry

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Quantum Computing