<p>Best scoring results for docking of true, foreign and non-binders to apo (first row), 5 morphing intermediate receptor structures (row 2 to 6) and the bound receptor structure pdb ID 2UPJ and using flexible receptor docking (using interpolation between the 7 different receptor structures). The dotted line marks the best binding energy obtained for the non-binder molecules. The cross symbols indicate the results of flexible receptor docking and are included for comparison for each docking to a rigid protease receptor (see also legend of <a href="http://www.plosone.org/article/info:doi/10.1371/journal.pone.0048008#pone-0048008-g006" target="_blank">Figure 6</a>).</p
Molecular docking is the most frequently used computational method for studying the interactions bet...
[[abstract]]A molecular docking method designated as ADDock, anchor-dependent molecular docking proc...
Protein conformational change is an important consideration in ligand-docking screens, but it is dif...
<p>Best scoring results for docking of true, foreign and non-binders upon docking to 7 different rig...
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking...
Proteins fluctuate between alternative conformations, which presents a challenge for ligand discover...
<p>HIV-1 protease structure vs. RMSD<sub>ligand</sub> for flexible receptor docking applied to the t...
Protein binding sites undergo ligand specific conformational changes upon ligand binding. However, m...
Finding the orientation of a ligand (small molecule) with the lowest binding energy to the macromole...
Molecular docking is a popular technique to analyse the geometry and the interactions of a ligand in...
Copyright © 2014 Pablo H. Palestro et al. This is an open access article distributed under the Creat...
An extension of the new computational methodology for drug design, the " relaxed complex" method (J....
A database consisting of 780 ligand-receptor complexes, termed SB2010, has been derived from the Pro...
VALIDATE is a hybrid approach to predict the binding affinity of novel ligands for receptors of know...
P-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the d...
Molecular docking is the most frequently used computational method for studying the interactions bet...
[[abstract]]A molecular docking method designated as ADDock, anchor-dependent molecular docking proc...
Protein conformational change is an important consideration in ligand-docking screens, but it is dif...
<p>Best scoring results for docking of true, foreign and non-binders upon docking to 7 different rig...
Ligand docking to flexible protein molecules can be efficiently carried out through ensemble docking...
Proteins fluctuate between alternative conformations, which presents a challenge for ligand discover...
<p>HIV-1 protease structure vs. RMSD<sub>ligand</sub> for flexible receptor docking applied to the t...
Protein binding sites undergo ligand specific conformational changes upon ligand binding. However, m...
Finding the orientation of a ligand (small molecule) with the lowest binding energy to the macromole...
Molecular docking is a popular technique to analyse the geometry and the interactions of a ligand in...
Copyright © 2014 Pablo H. Palestro et al. This is an open access article distributed under the Creat...
An extension of the new computational methodology for drug design, the " relaxed complex" method (J....
A database consisting of 780 ligand-receptor complexes, termed SB2010, has been derived from the Pro...
VALIDATE is a hybrid approach to predict the binding affinity of novel ligands for receptors of know...
P-glycoprotein (P-gp) is involved in the transport of xenobiotic compounds and responsible for the d...
Molecular docking is the most frequently used computational method for studying the interactions bet...
[[abstract]]A molecular docking method designated as ADDock, anchor-dependent molecular docking proc...
Protein conformational change is an important consideration in ligand-docking screens, but it is dif...