An innovative molecular docking algorithm and three specialized high accuracy scoring
functions are introduced in the Lead Finder docking software. Lead Finder's algorithm for …

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 …

Docking methodology aims to predict the experimental binding modes and affinities of small
molecules within the binding site of particular receptor targets and is currently used as a …

In computational structure-based drug design, the scoring functions are the cornerstones to
the success of design/discovery. Many approaches have been explored to improve their …

The adequate choice of the docking target function impacts the accuracy of the ligand
positioning as well as the accuracy of the protein‐ligand binding energy calculation. To …

A novel and robust automated docking method that predicts the bound conformations of
flexible ligands to macromolecular targets has been developed and tested, in combination …

A protocol was devised in which FRED, DOCK, and Surflex were combined in a multistep
virtual ligand screening (VLS) procedure to screen the pocket of four different proteins. One …

A dataset of 82 protein–ligand complexes of known 3D structure and binding constant K i
was analysed to elucidate the important factors that determine the strength of protein–ligand …

Several different functions have been put forward for evaluating the energetics of ligand
binding to proteins. Those employed in the DOCK, GOLD and FlexX docking programs have …

We have developed a new docking method, Pose‐Sensitive Inclined (PSI)‐DOCK, for
flexible ligand docking. An improved SCORE function has been developed and used in PSI …