16 search results - page 1 / 4 » Assessment of programs for ligand binding affinity predictio... |
JCC
2008
13 years 5 months ago
2008
: The prediction of the binding free energy between a ligand and a protein is an important component in the virtual screening and lead optimization of ligands for drug discovery. T...
BMCBI
2008
13 years 7 months ago
2008
Background: Protein structure prediction and computational protein design require efficient yet sufficiently accurate descriptions of aqueous solvent. We continue to evaluate the ...
BMCBI
2010
13 years 7 months ago
2010
Background: Predicting which molecules can bind to a given binding site of a protein with known 3D structure is important to decipher the protein function, and useful in drug desi...
BMCBI
2005
13 years 7 months ago
2005
Background: Currently, the PDB contains approximately 29,000 protein structures comprising over 70,000 experimentally determined three-dimensional structures of over 5,000 differe...
JCC
2011
12 years 10 months ago
2011
: Docking is one of the most commonly used techniques in drug design. It is used for both identifying correct poses of a ligand in the binding site of a protein as well as for the ...