Sentence examples for Best pose from inspiring English sources

The same protocol was used to dock the same 30 conformations of OxA into OX2 (see panels B and D of Figure 6) and the same procedure used to evaluate the best pose.

For some, the best pose is an uncomprehending defiance.

This experimental result supports a competitive mechanism and was crucial to establish the docking search space as well as select the best pose, which was then investigated by molecular dynamics studies that corroborate the hit putative binding profile towards LmPTR1.

Central to this methodology is the notion of computational docking which is the process of predicting the best pose (orientation + conformation) of a small molecule (drug candidate) when bound to a target larger receptor molecule (protein) in order to form a stable complex molecule.

Left the ligand is in its best pose (RMSD = 0.32 Å), in the crystallographic binding pocket.

In each panel, for each target is reported the RMSD of the best pose obtained by a program with respect to the RMSD of the best pose obtained with another program.

For example, in Figure 3 it can be seen that twelve of the movements from Patient A to Patient B pose a risk.

Nevertheless, laurefurenynes A and B pose a considerable challenge for computation, in large part due to the flexibility of the two rings and freely rotatable single bonds, which give rise to large numbers of thermally accessible conformers that must be taken into consideration.

Best poses were chosen for energy minimization during docking, a distance dependent dielectric constant of 2.0 and maximum number of minimization step of 100 was used.

(b) Best aligned pose of compound 8 (MIC 0.0104 μmol/mL) fitted inadequately with the query (model-1).

(b) Best aligned pose of compound A6 (IC50 > 100 μM) fitted inadequately with the query (Hypo1).