Skip to main content

Advertisement

Molecular fragments chemoinformatics

Article metrics

  • 1177 Accesses

The description of chemical structures as a collection of connected molecular fragments is a basic requirement of coarse grained simulation methods like molecular fragment dynamics. These methods use molecular fragments as their basic interacting entities ("atoms") and allow the modelling and investigation of very large chemical systems. Therefore a molecular fragments chemoinformatics is in need that supports the fragment-based representation of chemical structures as well as the elementary operations upon them. The poster outlines definitions and approaches to tackle these issues from an adequate molecular line notation up to the graphical representation of simulation boxes.

Author information

Correspondence to Hubert Kuhn or Carsten Wittekindt.

Rights and permissions

Reprints and Permissions

About this article

Cite this article

Kuhn, H., Neumann, S., Steinbeck, C. et al. Molecular fragments chemoinformatics. J Cheminform 2, P14 (2010) doi:10.1186/1758-2946-2-S1-P14

Download citation

Keywords

  • Graphical Representation
  • Simulation Method
  • Basic Requirement
  • Chemical System
  • Molecular Fragment