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» Docking small ligands in flexible binding sites
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BMCBI
2006
84views more  BMCBI 2006»
13 years 8 months ago
Representation of target-bound drugs by computed conformers: implications for conformational libraries
Background: The increasing number of known protein structures provides valuable information about pharmaceutical targets. Drug binding sites are identifiable and suitable lead com...
Stefan Günther, Christian Senger, Elke Michal...
BMCBI
2011
13 years 3 days ago
Dissecting protein loops with a statistical scalpel suggests a functional implication of some structural motifs
Background: One of the strategies for protein function annotation is to search particular structural motifs that are known to be shared by proteins with a given function. Results:...
Leslie Regad, Juliette Martin, Anne-Claude Camprou...
BMCBI
2008
155views more  BMCBI 2008»
13 years 8 months ago
AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening
Background: Virtual or in silico ligand screening combined with other computational methods is one of the most promising methods to search for new lead compounds, thereby greatly ...
Tania Pencheva, David Lagorce, Ilza Pajeva, Bruno ...
JCC
2008
88views more  JCC 2008»
13 years 8 months ago
A self-organizing algorithm for molecular alignment and pharmacophore development
Abstract: We present a method for simultaneous three-dimensional (3D) structure generation and pharmacophorebased alignment using a self-organizing algorithm called Stochastic Prox...
Deepak Bandyopadhyay, Dimitris K. Agrafiotis
BMCBI
2007
141views more  BMCBI 2007»
13 years 8 months ago
HeliCis: a DNA motif discovery tool for colocalized motif pairs with periodic spacing
Background: Correct temporal and spatial gene expression during metazoan development relies on combinatorial interactions between different transcription factors. As a consequence...
Erik Larsson, Per Lindahl, Petter Mostad