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PROCEDIA
2011
12 years 8 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
14 years 7 days 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...