Sentence examples for docking models from inspiring English sources

Although we did not calculate the number of false positive models for each target because the relative-docking scores could not be estimated for unbound docking models as described before, the difficulty of the selection of the near-native models may differ target by target.

In the context of scoring, considering the conservation of contacts at the interface across docking models has been shown to improve the ranking of docked models (Oliva et al., 2013; Chermak et al., 2014).

And then these compounds were tested by the drug-topoisomerase II docking models for virtual screening.

The results from docking models were consistent with the SAR conclusions.

The initial number of docking models is highly system specific, where small proteins with experimentally determined structures need fewer models compared to larger proteins modeled using evolutionary distant protein structure templates.

The new inhibitors thus identified were modified, based on the docking models, and revealed preliminary structure activity relationships.

The proposed docking models were very similar to the binding pattern of colchicine or podophyllotoxin with tubulin.

In this article, synthetic studies around a pyridylacrylamide-based hit compound (1), utilizing structure-based drug design guided by CDK8 docking models, is discussed.

Here, we report the synthesis and evaluation of novel 6-aminopurine derivatives and present molecular docking models of compound 81 with CDK2 and CDK5.

Topo inhibition by 3,4-diarylisoquinolines was further supported by docking models showing intercalative and/or H-bond interactions between these compounds and the DNA/topo(s).

QSAR and molecular docking models provide insight into the mechanism of inhibition and indicate the optimal direction of future synthetic efforts.