Computer aided in-silico drug design using virtual screening, molecular docking, drug likeness, absorption, distribution, metabolism, excretion, and toxicity analysis for the identification of lead compounds for further in-vitro analysis is a cost effective and time-saving strategy.
As a main method of structure-based virtual screening, molecular docking is the most widely used in practice.
As a result, the best 3D structure of p62 protein was then used in virtual screening and molecular docking studies.
Consequently, two hits were retrieved as final candidates by utilizing virtual screening and molecular docking simulations.
These results exemplify the usefulness of the structure-based virtual screening with molecular docking in drug discovery.
As a result, some hit compounds were introduced as final candidates by employing virtual screening and molecular docking procedure simultaneously.
We adopted the strategies of pharmacophore building, virtual screening and molecular docking to identify the small molecules capable to target AKAP-Lbc and RhoA interactions.
Homology modeling, structure based virtual screening and molecular docking methods have been used to find the novel inhibitory compounds against SecA activity at ATP binding region.
Structure-based virtual screening or molecular docking uses a heuristic to orient each database ligand in the binding site of the target structure and then scores each orientation.
A new series of PPARγ ligands based on barbituric acid (BA) has been designed employing virtual screening and molecular docking approach.
At the end, to find similar analogs by virtual screening, a two-stage approach: pharmacophore-based screening using generated AutoGPA-based 3D-QSAR model followed by structure-based virtual screening using molecular docking was employed.
