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PROCEDIA
2011
12 years 7 months ago
GPU-accelerated Chemical Similarity Assessment for Large Scale Databases
The assessment of chemical similarity between molecules is a basic operation in chemoinformatics, a computational area concerning with the manipulation of chemical structural info...
Marco Maggioni, Marco D. Santambrogio, Jie Liang
CBMS
2009
IEEE
13 years 12 months ago
On the storage, management and analysis of (multi) similarity for large scale protein structure datasets in the grid
Assessment of the (Multi) Similarity among a set of protein structures is achieved through an ensemble of protein structure comparison methods/algorithms. This leads to the genera...
Gianluigi Folino, Azhar Ali Shah, Natalio Krasnogo...
HPDC
2010
IEEE
13 years 6 months ago
Browsing large scale cheminformatics data with dimension reduction
Visualization of large-scale high dimensional data tool is highly valuable for scientific discovery in many fields. We present PubChemBrowse, a customized visualization tool for c...
Jong Youl Choi, Seung-Hee Bae, Judy Qiu, Geoffrey ...
BMCBI
2010
121views more  BMCBI 2010»
13 years 5 months ago
Knowledge-based annotation of small molecule binding sites in proteins
Background: The study of protein-small molecule interactions is vital for understanding protein function and for practical applications in drug discovery. To benefit from the rapi...
Ratna R. Thangudu, Manoj Tyagi, Benjamin A. Shoema...