… study of QSAR gives information related to structural features and/or physicochemical properties
of structurally similar molecules … such as virtual screening, molecular docking and QSAR …

… Our molecular docking routines demonstrated that this molecule led to the formation of three
interactions with the protein target, one of the Conventional Hydrogen Bond type (Tyr239 (…

… The main objective of the present study was to discover new molecular entity that acts as a
… We initiated our study by pharmacophore modeling and virtual screening technique. A study …

… In this study a virtual screening procedure employing docking of different databases …
potential small molecule inhibitors for protease protein of COVID-19. The docking result indicates …

… In this study, by constructing a library of MO phytochemical … to virtual screening and molecular
docking experiments related … After the four-step screening process, involving screening for …

… were virtual screened by molecular docking … Molecular docking and molecular dynamics
have proven their pivotal role in the design and virtual screening of new bioactive molecules for …

… Structure-Based Virtual Screening In this study, we performed structure-based virtual
screening with an antiviral compound database against the viral polymerase using the crystal …

… So, this study focused … modeling, virtual screening, ADMET, molecular docking and dynamic
simulation approaches to identify the possible natural antagonist against XIAP protein to …

… to calculate their docking score and binding energy by utilizing a series of scoring functions.
The virtual screening and molecular docking of the drug candidates on target protein could …

… As a result, the current study revealed a newly screened chemical (PubChem CID: … ,
according to the ADMET study. This report implies that the virtual screened chemical could be a …