MolSpace: a computer desktop tool for visualization of massive molecular data.
The authors have developed a software tool, MolSpace, to visualize massive molecular datasets. MolSpace can project a set of massive multivariate data onto a visual space (two- or three-dimensional space) by means of principal component analysis. MolSpace allows users not only to draw a scatter diagram of the data but also to display their two- or three-dimensional molecular structures as the objects in that space. With a probe (a molecular object) the user can navigate vast data spaces, thus facilitating understanding of the data structure. In addition, partial space searching is also available that is based on similarity searching techniques. It is possible to interrogate a three-dimensional structure of a chemical compound that corresponds to each object on the space in real time. The detail of the system is discussed with an illustrative example.
Takahashi
Yoshimasa
Y
Department of Knowledge-based Information Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi 441-8580, Japan.
Konji
Mitsuru
M
Fujishima
Satoshi
S
D001058:Apomorphine / Q000737:chemistry; D003626:Data Display; D018491:Dopamine Agonists / Q000737:chemistry; D008433:Mathematics; D008958:Models, Molecular; D015394:Molecular Structure; D012984:Software
D018491:Dopamine Agonists; D001058:Apomorphine