Molecular docking programs are widely used modeling tools for predicting ligand binding
modes and structure based virtual screening. In this study, six molecular docking programs …

Increased interest in covalent drug discovery led to the development of computer programs
predicting binding mode and affinity of covalent inhibitors. Here we compare the …

As one of the most popular computational approaches in modern structure-based drug
design, molecular docking can be used not only to identify the correct conformation of a …

Ligand docking is a widely used approach in virtual screening. In recent years a large
number of publications have appeared in which docking tools are compared and evaluated …

The key to success for computational tools used in structure-based drug design is the ability
to accurately place or “dock” a ligand in the binding pocket of the target of interest. In this …

Results of a previous docking study are reanalyzed and extended to include results from the
docking program FRED and a detailed statistical analysis of both structure reproduction and …

Four of the most well-known, commercially available docking programs, FlexX, GOLD,
GLIDE, and ICM, have been examined for their ligand-docking and virtual-screening …

Docking programs are widely used to discover novel ligands efficiently and can predict
protein− ligand complex structures with reasonable accuracy and speed. However, there is …

A database consisting of 780 ligand− receptor complexes, termed SB2010, has been
derived from the Protein Databank to evaluate the accuracy of docking protocols for …

Flexible docking and scoring using the internal coordinate mechanics software (ICM) was
benchmarked for ligand binding mode prediction against the 85 co-crystal structures in the …