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BIBE
2006
IEEE
154views Bioinformatics» more  BIBE 2006»
14 years 1 months ago
Determining Molecular Similarity for Drug Discovery using the Wavelet Riemannian Metric
Discerning the similarity between two molecules is a challenging problem in drug discovery as well as in molecular biology. The importance of this problem is due to the fact that ...
Elinor Velasquez, Emmanuel R. Yera, Rahul Singh
HIPC
2007
Springer
14 years 1 months ago
Molecular Dynamics Simulations on Commodity GPUs with CUDA
Molecular dynamics simulations are a common and often repeated task in molecular biology. The need for speeding up this treatment comes from the requirement for large system simula...
Weiguo Liu, Bertil Schmidt, Gerrit Voss, Wolfgang ...
ANTSW
2008
Springer
13 years 9 months ago
Molecular Structure Elucidation Using Ant Colony Optimization: A Preliminary Study
Abstract. Identifying the structure of unknown molecules is an important activity in the pharmaceutical industry where it underpins the production of new drugs and the analysis of ...
Caroline Farrelly, Douglas B. Kell, Joshua D. Know...
RECOMB
2004
Springer
14 years 7 months ago
A class of edit kernels for SVMs to predict translation initiation sites in eukaryotic mRNAs
The prediction of translation initiation sites (TISs) in eukaryotic mRNAs has been a challenging problem in computational molecular biology. In this paper, we present a new algori...
Haifeng Li, Tao Jiang
BMCBI
2010
151views more  BMCBI 2010»
13 years 7 months ago
Using diffusion distances for flexible molecular shape comparison
Background: Many molecules are flexible and undergo significant shape deformation as part of their function, and yet most existing molecular shape comparison (MSC) methods treat t...
Yu-Shen Liu, Qi Li, Guo-Qin Zheng, Karthik Ramani,...