At present, the most popular docking methods employ rigid-body docking using a voxel-based representation in a three-dimensional (3D) grid space with a discrete convolution-based scoring function, where the fast Fourier transform (FFT) is employed to speed up the calculations [ 12- 14].
In this paper pharmacophore mapping, molecular docking methods were employed in a virtual screening strategy to identify leads for FBPase-2.
In this review article, we highlight developments in high-resolution docking made during the last decade, specifically regarding global optimization methods employed by the docking methods.
In this article, the methods employed in docking-based IVS are reviewed in detail, including target databases, docking engines, and scoring function methodologies.
Other methods employed to shorten the external fixation treatment period have been described: docking site stimulation with autogenous bone graft, bone marrow injection, electric or magnetic field stimulation, ultrasound stimulation, and the use of bone growth stimulating factors [47].
In the first part of this paper, docking method was employed in order to study the binding mechanism of breast cancer resistance protein (BCRP) with a group of previously synthesized TPS-A derivatives which known as potent inhibitors of this protein to get insight into drug binding site of BCRP and to explore structure activity relationship of these compounds.
CDOCKER is a grid-based molecular docking method that employs CHARMm [42].
CDOCKER is a grid-based molecular docking method that employs CHARMm.
To verify the accuracy of the employed docking methods, we first selected four known inhibitors for these enzymes (physostigmine, indinavir, epalrestat and celecoxib, Fig. 1) as reference molecules.
In this paper, 3-dimensional quantitative structure activity (structure affinity and structure efficacy) relationships are investigated for a series of non-steroidal agonists (fexaramine series) by using the comparative molecular field analysis (CoMFA), where molecular docking method (FlexX) is employed to construct molecular superimposition maps.
