- Poster presentation
- Open Access
Molecular fragments chemoinformatics
Journal of Cheminformatics volume 2, Article number: P14 (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.
Rights and permissions
Open Access This is an open access article distributed under the terms of the Creative Commons Attribution Noncommercial License ( https://creativecommons.org/licenses/by-nc/2.0 ), which permits any noncommercial use, distribution, and reproduction in any medium, provided the original author(s) and source are credited.
About this article
Cite this article
Kuhn, H., Neumann, S., Steinbeck, C. et al. Molecular fragments chemoinformatics. J Cheminform 2 (Suppl 1), P14 (2010). https://doi.org/10.1186/1758-2946-2-S1-P14
- Graphical Representation
- Simulation Method
- Basic Requirement
- Chemical System
- Molecular Fragment