Sentence examples for template for docking from inspiring English sources

As such effects are likely to impact other targets as well, the study should aid future target-based drug design efforts by highlighting important considerations beyond the selection of a receptor template for docking studies.

Multiple crystal structures of CYP3A4 bound with various substrates or inhibitors have been used as templates for docking of new chemical entities to predict sites of metabolism and molecular interactions for drug design.

Thus, although the homology modeled structures resembled that conformation of the template, the above-mentioned constraints were absent in our simulations as only a fragment of the RNA was used for docking.

effective and safe procedures for docking;   c.

Haddock is an information-driven flexible docking approach, where active sites residues are provided for docking.

After docking, the top 20 binding poses were examined, and the highest scoring pose that showed a hydrogen-bond interaction between the dione C-2 carbonyl and ParC-Arg123 was used as the template for subsequent docking of UING5-157 and UING5-207.

To evaluate the DNA deformation upon binding to Zif268 for each DNA template, 3DNA software was used to identify helical parameters of the DNA template upon docking versus its conformational change upon stabilization due to MD simulation.

Structure templates for molecular docking are generated according to specific software requirements.

Two homology models of P2Y14R based on either an agonist- or antagonist-bound structure of P2Y12R were generated as templates and compared for docking performance.

The 20s loop is closed in PDB entry 3STP, so it was used as a template for in silico docking of l-lyxonate.

We used crystal structure data of SORT1 complexed with NTS 27) to model peptide sequences into the binding cleft of SORT1 using NTS10-13 fragment -PYIL as a template, to determine a GRID for docking, and then to optimize the interactions through energy minimization (Fig.  4A C).