… This is followed by virtual screening and ADMET (absorption, distribution, metabolism,
excretion and toxicity) studies on a large library of known drugs in order to get lead molecules as …

… The purpose of this study is to discover potential anti-dengue virus drug … virtual screening
techniques. Large dataset of small molecules were prepared, virtually screened and molecular …

… Using the in silico methods like structure based virtual screening, QikProp, docking studies
and binding energy calculations three molecules namely zinc85531017, zinc95919096 and …

… We conducted virtual screening using QSAR yielded a novel hit molecule (scaffold 5) with a
… molecular docking analysis of molecule 18 and scaffold 5 demonstrates that both molecules …

… origins to virtual screening efforts [2, 6]. Strategies that rely on docking compounds from
libraries against a given molecular target are termed structure-based virtual screening (SBVS) …

… virtual screening is to first test compounds computationally in order to reduce the number of
compounds that need to be screened … , highthroughput screening and virtual screening are …

… Overall, this research shows that combining virtual screening molecular dynamics
simulations can help researchers investigate AML-targeted small molecule screening. …

… In this research study, we constructed a workflow based on ligand-based virtual screening
integrated with similarity measures with some clinically approved drugs to find potential …

… Virtual screening and followed up molecular docking resulted in Baicalin and Limonin as
the final lead molecules… Initial virtual screening of 100,000 natural compounds obtained from …

… It is quite normal in virtual screening that the obtained compounds belong to certain
scaffolds, which are able to satisfy the virtual screening workflow criteria, the pharmacophoric …