JCC
2008
13 years 3 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...
JCC
1998
13 years 4 months ago
1998
: A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually swi...
BMCBI
2005
13 years 4 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...
BMCBI
2006
13 years 4 months ago
2006
Background: Both direct and indirect interactions determine molecular recognition of ligands by proteins. Indirect interactions can be defined as effects on recognition controlled...
BMCBI
2007
13 years 4 months ago
2007
Background: Peptide ligands have tremendous therapeutic potential as efficacious drugs. Currently, more than 40 peptides are available in the market for a drug. However, since cos...
BMCBI
2010
13 years 4 months ago
2010
Background: Modelling the ligand binding site of a protein is an important component of understanding proteinligand interactions and is being actively studied. Even if the side ch...
ISVC
2007
Springer
13 years 10 months ago
2007
Springer
Abstract. The function of a protein is dependent on whether and how it can interact with various ligands. Therefore, an accurate prediction of protein-ligand interactions is paramo...
PRIB
2009
Springer
13 years 11 months ago
2009
Springer
Studies of interactions between protein domains and ligands are important in many aspects such as cellular signaling. We present a knowledge-guided approach for docking protein dom...