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In this study, we demonstrated that novel candidate compounds were rapidly and effectively identified by an in silico Docking screening strategy, followed by in vitro assays.
Our strategy was based on photolabeling experiments with T140 photoanalogs and the resulting in silico docking studies.
In order to investigate the binding mechanisms of these inhibitors, in silico docking studies were applied.
We suggest that TMD method may help in discriminating between ligands generated by in silico docking.
In silico docking studies were performed to screen several compounds containing pyrimidine scaffold against CAMKIV.
The molecular features that govern their bioactivity were explored through in silico docking experiments.
The binding modes between chromenylchalcone 11 and aurora kinases were elucidated using in silico docking experiments.
The binding ability of mimosine to ERα was predicted by in silico docking method.
To elucidate the possible interaction between naringenin derivatives and CDK2, in silico docking study was performed.
The anticipated binding mode of these analogs was confirmed by performing the in silico docking experiments.
The experimental studies were compared with in silico docking results conducted with the help of iGemdock.
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