Molecular fragments chemoinformatics
© Hubert et al; licensee BioMed Central Ltd. 2010
Published: 04 May 2010
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.
This article is published under license to BioMed Central Ltd.