Applications of a HOUDINI-based structure elucidation system

J Chem Inf Comput Sci. 2003 Sep-Oct;43(5):1447-56. doi: 10.1021/ci034058j.

Abstract

SESAMI, a comprehensive program for the elucidation of the structure of complex compounds of carbon, incorporates a structure reduction-based structure genearator (COCOA). Observed limitations with this program in the solution of higher molecular weight unknowns prompted the development of a structure generator (HOUDINI) which embodies a new concept, convergent structure generation. A comparison of the performance of COCOA-based and HOUDINI-based SESAMI using a set of complex, naturally occurring compounds as a test set of unknowns revealed faster execution times and more efficient processing of ambiguous structural information for the latter.

Publication types

  • Comparative Study
  • Research Support, U.S. Gov't, P.H.S.

MeSH terms

  • Algorithms
  • Computer Graphics
  • Magnetic Resonance Spectroscopy
  • Molecular Conformation
  • Molecular Structure
  • Organic Chemicals / chemistry*
  • Software*

Substances

  • Organic Chemicals