Molecular docking is a process through which small molecules are docked into the
macromolecular structures for scoring its complementary values at the binding sites. It is 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 …

We present an automatic method for docking organic ligands into protein binding sites. The
method can be used in the design process of specific protein ligands. It combines an …

AutoDock is a suite of C programs used to predict the bound conformations of a small,
flexible ligand to a macromolecular target of known structure. The technique combines …

The influence of various factors on the accuracy of protein‐ligand docking is examined. The
factors investigated include the role of a grid representation of protein‐ligand interactions …

The present review is concerned with continuum and other implicit models of solvation
effects. We will concentrate on the elements required to make such models successful and …

With the rapidly increasing amount of molecular biological data available, the computer-
based analysis of molecular interactions becomes more and more feasible. Methods for …

Recent advances in combinatorial chemistry and high-throughput screening have made it
possible for chemists to synthesize large numbers of compounds. However, this is still a …

The docking field has come of age. The time is ripe to present the principles of docking,
reviewing the current state of the field. Two reasons are largely responsible for the maturity …

We present a new shape-based method, LigandFit, for accurately docking ligands into
protein active sites. The method employs a cavity detection algorithm for detecting …