Almost all the molecule docking models, using by widespread docking software, are
approximate. Approximation will make the scoring function inaccurate under some …

A new optimization model of molecular docking is proposed, and a fast flexible docking
method based on an improved adaptive genetic algorithm is developed in this paper. The …

Protein–ligand docking can be formulated as a parameter optimization problem associated
with an accurate scoring function, which aims to identify the translation, orientation, and …

AutoDock is a widely used automated protein docking program in virtual screening of
structure-based drug design. Several search algorithms such as simulated annealing …

In protein–ligand docking, an optimization algorithm is used to find the best binding pose of
a ligand against a protein target. This algorithm plays a vital role in determining the docking …

One of the goals of researches on molecular docking is to develop robust algorithms with
powerful ability in global optimization because the primary purpose of molecular docking is …

Molecular docking is a valuable tool for drug discovery. Receptor and flexible Ligand
docking is a very computationally expensive process due to a large number of degrees of …

Protein–ligand docking plays an important role in computer-aided pharmaceutical
development. Protein–ligand docking can be defined as a search algorithm with a scoring …

On the quest of novel therapeutics, molecular docking methods have proven to be valuable
tools for screening large libraries of compounds determining the interactions of potential …

We present a novel scoring function for docking of small molecules to protein binding sites.
The scoring function is based on a combination of two main approaches used in the field …