Sentence examples for docking programme from inspiring English sources

To establish a possible correlation between docking performance and target conformational attributes the clustered snapshots have been subjected to extensive self- and cross-docking experiments as well as virtual screening using the GOLD docking programme.

The results for the best scoring conformers chosen by the docking programme revealed that cinnamic acid derivatives can be accommodated in the substrate-binding region of the active site, above the nicotinamide moiety of the NADPH cofactor.

We have used GRAMM [21], a molecular docking programme that uses shape complementarity to assess the interaction of protein molecules, to probe the likely binding sites in the TLR4 dimer for the adaptors Mal and TRAM (Figure 4A, B).

For the remaining compounds the docking programme was not able to generate a docking pose due to steric clashes.

Consequently, the docking programme used in this study (DOCK 3.5 ) was biased to address this part of the binding site by only placing spheres for ligand matching close to the cluster of positively charged residues.

The docking programme was also able to generate plausible binding modes for most inhibitors of the test-set; the phosphate groups of the compounds were placed into the same area where the phosphate group of PEX binds, albeit no crystal structures were available to compare the predicted binding poses.

Docking programmes are generally recognised for making reasonably successful predictions of binding modes, however, the scoring functions used to predict the binding affinity are less reliable [4 6].

In 1841 Lady Maria died, and Bute blamed his excessive focus on the dock programme for exacerbating his wife's illness.

Following him through the 1960s, from the Gemini programme (docking two spacecraft in orbit) to the Apollo programme (reaching the Moon), First Man conveys with overwhelming force how stressful, dangerous and altogether unglamorous it is to test a prototype spacecraft.

The active site of the protein was automatically explored and created based on the previous ligand oseltamivir by the Surflex-Dock Protomol Generation Programme, and other parameters were set as default.

In 1825 the new Marquess began a sequence of investments in the Cardiff Docks, an expensive programme of work that would enable Cardiff to become a major coal exporting port.