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 …

This paper describes the implementation and comparison of four heuristic search algorithms
(genetic algorithm, evolutionary programming, simulated annealing and tabu search) and a …

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

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 can be formulated as a search algorithm associated with an
accurate scoring function. However, most current search algorithms cannot show good …

Molecular docking methods play an important role in the field of computer-aided drug
design. In the work, on the basis of the molecular docking program AutoDock, we present …

Background: Design of small molecules which are able to bind to the protein responsible for
a disease is the key step of the entire process of the new medicine discovery. Atomistic …

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 …

An empirical protein-ligand binding affinity estimation method, SCORE, was incorporated
into a popular docking program, DOCK4. The combined program, ScoreDock, was used to …

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 …