… Broadly used in modern drug design, molecular docking … Today, as a variety of docking
algorithms are available, an … The purpose of this review is to examine current molecular docking …

… These compounds were selected for docking and molecular dynamics simulation studies …
, molecular docking studies were performed using Glide. Extra precision docking was …

… However, QSAR alongside with molecular docking simulation study have not been fully …
, carry out a molecular docking simulation and to design new potent hypothetical compounds …

… The following three steps in our computational design strategy have been studied: (i) Several
monoadducts and bisadducts of [60]fullerene have been designed with some modifications …

… In this paper an attempt has been made to find new DHF inhibitor by molecular docking. The
rutin strictly follows Lippinski’s rule of five, thus having very good drug score as well as drug …

… strategies efficient to computationally drive the design of artificial metalloenzymes. From …
steps of the design. This Perspective ultimately aims at providing computational chemists with …

… , molecular docking is still far from perfect. In this chapter we will provide an introduction to
molecular docking and to the different docking … , that can greatly improve the docking results. …

… Molecular docking is a frequently used method in structure-based rational drug design. It
is used for evaluating the complex formation of small ligands with large biomolecules, …

… Molecular docking is a kind of computational modeling of the … Docking simulations predict
optimized docked conformer … Various computational aspects of molecular docking with …

… In the following sections, we will review and discuss a selection of the main topics in the
literature for molecular docking in drug design, all of which intend to address the above …