Using Theoretical Descriptions in Structure Activity Relations. 3. Electronic Descriptors

Abstract

Quantitative Structure Activity Relationships (QSAR) have been used successfully in the past to develop predictive equations for several biological and physical properties. A subset of QSAR, Linear Solvation Energy Relationships (LSER) have been used by Kamlet and Taft to predict and correlate a wide variety of solute/solvent interactions for over 100 properties. A major difficulty with LSER is the use of empirically derived descriptors. Work done in this laboratory has shown that it is possible to use theoretically determined descriptors such a molecular volume and a molecular polarizability in place of empirical descriptors. This paper describes the search for electronic descriptors to replace or to describe empirical terms related to hydrogen bonding. Keywords include: Quantitative structure activity relationships; Linear solvation energy relationships; and Hydrogen bonding.

Open PDF

Document Details

Document Type
Technical Report
Publication Date
Aug 01, 1988
Accession Number
ADA200482

Entities

People

  • George R. Famini
  • Leland Y. Wilson

Organizations

  • Loma Linda University

Tags

Communities of Interest

  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Alkanes
  • Chemical Synthesis
  • Chemistry
  • Classification
  • Computational Chemistry
  • Engineering
  • Equations
  • Free Energy
  • Geometry
  • Heat Of Reaction
  • Hydrogen
  • Molecular Structure
  • Organic Chemistry
  • Physical Properties
  • Quantum Chemistry
  • Security
  • Solvation

Fields of Study

  • Chemistry

Readers

  • Computational Modeling and Simulation
  • Quantum Chemistry

Technology Areas

  • Microelectronics