Sentence examples for improved docking from inspiring English sources

Upgraded version of KKR1 was KKR2 and has improved docking score, binding interactions and best fit in the binding pocket.

For a sorted 9 k indinavir library docked in VN mode on a 2,048 core system, sorting improved docking speed by 10%, though it was still 9% slower than SMP mode (data not shown).

We show that adding background knowledge on important binding components of ligands to both, the MCS similarity and the ECFP similarity, changes the virtual screening ranking in such a way that the top structures have improved docking scores, related structures are ranked at better positions and clearly improved enrichment factor values are obtained.

While interface predictions have been used previously in docking, their success has been mostly limited to cases for which interface prediction is relatively easy, such as rigid enzymes [11] or enzyme-inhibitors [3] In the current work, by using a consensus prediction strategy in combination with improved docking protocols, much improvement has been made over earlier attempts.

Quantum mechanical polarization of the ligand also has been shown to greatly improve docking accuracy [19].

Future experiments with enriched libraries of inactive compounds may improve docking and scoring performance.

It is shown that mobility of the protein atoms improves docking positioning accuracy.

Our work also demonstrates how activity-constraints can markedly improve docking to reduce inactive false positives.

Protein ligand interaction fingerprints are a powerful approach for the analysis and assessment of docking poses to improve docking performance in virtual screening.

Several attempts have been made to improve docking by applying consensus scoring approaches using multiple structures or softwares or by rescoring compounds using normalization procedures [2 4].

CSP data has been used to orientated drug like molecules into protein binding sites [2, 3] and can be included into the scoring function to improve docking [4].