… Citation43 – Citation47 In this investigation, active compounds against these three targets
were screened by structure-based virtual screening (VS) to identify potential virtual hits. The …

… Molecular docking is an important part of the drug design process. This study aims to evaluate
the … We conducted interaction analysis from the perspective of molecular docking. The rich …

… virtual screening technique to design a proper drug candidate against dengue virus serotype
2 (NS2B-NS3 pro ) is the main objective of the current study… of virtual screening started from …

… Here, we review basic concepts and specific features of small-molecule–protein docking …
not specifically review protein–protein docking, which is less relevant for small-molecule drug …

… the published research articles as well as from the patent. After collection of molecules we
… model, the validated model was used for the virtual screening of ZINC, ASINEX, CHEMBL …

… Molecular docking studies of all inhibitors showed hydrogen bond interactions with important
… analysis by molecular docking studies to avoid the false-positive hits from virtual screening. …

… drug designing approaches involves the 3-D structure of protein on which docking
studies of various individual small molecules have been carried in order to calculate their …

… Based on the virtual screening and docking studies confirmation, we took ZINC92615064
compound for further validation to molecular dynamic (MD) simulation studies in …

… In this study, several computational and statistical tools such as molecular docking, MD
simulation, SAR and PCA are used to detect the best existing drugs against the main protease of …

… 77.9% for the test set. Finally, we employed this model as a virtual screening tool for identifying
… This top screened hits containing one known 5-LOX inhibitors zileuton as well as novel …