Using Theoretical Descriptors in Structural Activity Relationships. 5. A Review of the Theoretical Parameters

Abstract

Quantitative structural activity relationships (QSAR) have been used successfully in the past to develop predictive equations for numerous biological and physicochemical properties. Kamlet and Taft use 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 is 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. A review of the parameter set and a comparison of correlations to the LSER are described. Structural activity relationships; Organic chemistry.

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Document Details

Document Type
Technical Report
Publication Date
Jul 01, 1989
Accession Number
ADA213580

Entities

People

  • George R. Famini

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Absorption
  • Air Force
  • Alcohols
  • Chemical Properties
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry Methods
  • Data Sets
  • Engineering
  • Equations
  • Free Energy
  • Liquid Chromatography
  • Organic Chemistry
  • Organic Compounds
  • Organophosphorus Compounds
  • Solvation
  • Toxicity

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry

Technology Areas

  • Quantum Computing