Sentence examples for molecular docking models from inspiring English sources
QSAR and molecular docking models provide insight into the mechanism of inhibition and indicate the optimal direction of future synthetic efforts.
Here, we report the synthesis and evaluation of novel 6-aminopurine derivatives and present molecular docking models of compound 81 with CDK2 and CDK5.
We developed three-dimensional molecular docking models of peptide and non-peptide ligands to the human V1 vascular, V2 renal and V3 pituitary AVP receptors.
With TX-MS, we collectively identified 67 intra and 27 inter high-confidence XL peptides in the low-complexity samples supported by up to three different MS acquisition methods as indicated by the heatmaps in Fig. 3. Scoring the 600,000 molecular docking models using the TX-MS-derived distance constraints together with 60,000 high-resolution models supported a model with an RMSD <2.2 Å.
We generated molecular docking models of HDAC1-FK228 (data not shown) and HDAC1-FK-A11 complexes (Fig. 6).
DOI: http://dx.doi.org/10.7554/eLife.06866.026 We used the ClusPro server (http://cluspro.bu.edu/login.php) to produce an ensemble of molecular docking models of the BH PTEN complex based on shape complementarity and interaction surface characteristics.
Surprisingly, compounds without an acidic sulfonamide retained good inhibition, challenging our previous molecular docking model.
In addition, a molecular docking model of CsStefin-1 and CsCF-8 was developed using homology modeling based on their structures.
A virtual database consisting of quinoxaline derivatives was first screened on a pharmacophore model of BACE 1 inhibitors, and then filtered by a molecular docking model of AChE.
In a molecular docking model, compounds 9 and 15c interacted with Topo I-DNA through a different binding mode from 1 and 3.
In conclusion, these pieces of information may improve the previous understanding of the molecular docking model and could be useful to guide future studies concerning the rational design of novel diselenide-derived drugs with low affinity for δALAD.
