Bioinformatics and cheminformatics: where do the twain meet?
Bridging the domains of cheminformatics and bioinformatics in the post-genomic era requires the convergence of goals, tools, techniques and annotations. This article reviews recent research at the interface of the domains that shows evidence of this convergence. While graph theoretical representations have long been used to develop simple topological descriptions of molecules, graph theory-based network concepts are also widely employed in systems biology. Shape and conformation are important for understanding intermolecular interactions, and several structure-based cheminformatic descriptors have been developed and applied to drug-like molecules and biomolecules. Data fusion methods and shared ontologies can also help integrate data from multiple sources in order to generate a holistic picture of the shared molecular informatics domain.
Sukumar
N
N
Department of Chemistry and Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, NY 12180, USA. nagams@rpi.edu
Krein
Michael
M
Breneman
Curt M
CM
D000818:Animals; D019295:Computational Biology; D003196:Computer Graphics; D003198:Computer Simulation; D017076:Computer-Aided Design; D030541:Databases, Genetic; D015195:Drug Design; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D011487:Protein Conformation; D054852:Small Molecule Libraries; D013329:Structure-Activity Relationship; D013678:Technology, Pharmaceutical / Q000379:methods*
D054852:Small Molecule Libraries