Quantitative Characterization of Molecular Similarity Spaces: Tools for Computational Toxicology

Abstract

During the course of the project, most of the work focused on the first three tasks of the project; (a) characterization of molecular similarity spaces, (b) selection of analogs, and (c) similarity-based estimation of properties; has continued. However, in the last approximately eighteen months the focus shifted to the fourth and final task of the project - the application of neural networks in property estimation.

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Document Details

Document Type
Technical Report
Publication Date
Jan 20, 2000
Accession Number
ADA374363

Entities

People

  • Subnash C. Basak

Organizations

  • University of Minnesota Duluth

Tags

Communities of Interest

  • C4I
  • Energy and Power Technologies
  • Ground and Sea Platforms

DTIC Thesaurus Topics

  • Alkanes
  • Artificial Intelligence
  • Chemical Compounds
  • Chemical Synthesis
  • Chemistry
  • Computational Science
  • Computer Programs
  • Network Science
  • Neural Networks
  • Organic Chemistry
  • Three Dimensional

Readers

  • Brain and Cognitive Science; Experimental Psychology; Cognitive Neuroscience
  • Molecular Genetics
  • Neural Network Machine Learning.

Technology Areas

  • AI & ML
  • AI & ML - Machine Learning Algorithms
  • Space