Automated molecular docking aims at predicting the possible interactions between two
molecules. This method has proven useful in medicinal chemistry and drug discovery …

El acoplamiento molecular automatizado tiene como objetivo proponer un modelo de unión
entre dos moléculas. Este método ha sido útil en química farmacéutica y en el …

Protein‐ligand interactions are a necessary prerequisite for signal transduction,
immunoreaction, and gene regulation. Protein‐ligand interaction studies are important for …

Mobile edge computing (MEC) is used to provide IT services environment and cloud
computing capabilities at the edge of the network. As the technology of unmanned aerial …

Simulated Annealing (SA) is a single-solution-based metaheuristic technique based on the
annealing process in metallurgy. It is also one of the best-known metaheuristic algorithms …

Essential oils (EOs) are volatile compounds obtained from aromatic plants that can act as
modulators of neurological systems. Several neurodegenerative diseases have been …

The protein–ligand docking problem plays an essential role in structure-based drug design.
The challenge for a protein–ligand docking method is how to execute an efficient …

In this work we aimed to perform an in silico predictive screening, docking and molecular
dynamic study to identify 1, 2, 3-triazole-phthalimide derivatives as drug candidates against …

Molecular docking plays a vital role in modern drug discovery, by supporting predictions of
the binding modes and affinities of ligands at the binding site of target proteins. Several …

Ligand-protein docking is an optimization problem based on predicting the position of a
ligand with the lowest binding energy in the active site of the receptor. Molecular docking …