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BMCBI
2006
103views more  BMCBI 2006»
13 years 5 months ago
Domain-based small molecule binding site annotation
Background: Accurate small molecule binding site information for a protein can facilitate studies in drug docking, drug discovery and function prediction, but small molecule bindi...
Kevin A. Snyder, Howard J. Feldman, Michel Dumonti...
BIOCOMP
2006
13 years 6 months ago
Melting Free Energies of DNA Duplexes with oxidized Base Residues and Abasic sites: A Molecular Dynamics Characterization
: Ionizing radiation alters DNA strands and mainly creates multiply damaged sites (MDS), e.g. two or more damaged sites within one or two turns of the DNA (10 to 20 base pairs). Th...
Latifa Douali, Matt Ernst, John Miller, Michel Dup...
BMCBI
2010
113views more  BMCBI 2010»
13 years 5 months ago
Use of historic metabolic biotransformation data as a means of anticipating metabolic sites using MetaPrint2D and Bioclipse
Background: Predicting metabolic sites is important in the drug discovery process to aid in rapid compound optimisation. No interactive tool exists and most of the useful tools ar...
Lars Carlsson, Ola Spjuth, Samuel Adams, Robert C....
BMCBI
2008
103views more  BMCBI 2008»
13 years 5 months ago
TOPS++FATCAT: Fast flexible structural alignment using constraints derived from TOPS+ Strings Model
Background: Protein structure analysis and comparison are major challenges in structural bioinformatics. Despite the existence of many tools and algorithms, very few of them have ...
Mallika Veeramalai, Yuzhen Ye, Adam Godzik
BMCBI
2007
137views more  BMCBI 2007»
13 years 5 months ago
Bayesian refinement of protein functional site matching
Background: Matching functional sites is a key problem for the understanding of protein function and evolution. The commonly used graph theoretic approach, and other related appro...
Kanti V. Mardia, Vysaul B. Nyirongo, Peter J. Gree...