H-bond (hydrogen bond) network assessment and binding site search are introduced to SeeSAR to further enhance your drug discovery process.
H-bond networks and protein ensembles – SeeSAR 10.2 update, H-bond (hydrogen bond) network assessment and binding site search are introduced to SeeSAR. Again, we took that extra step and sprinkled a little magic here and there. And the work was worth the hassle: the new SeeSAR version includes addtional features and improvements to further enhance your drug discovery process. The new H-bond network assessment provides you with even more information on your target-ligand complexes. The calculations of inter- and intramolecular H-bonds are decoupled from the HYDE assessment, enabling detailed insights into the binding of your molecule. Note that this mandates a recalculation of previously obtained HYDE scores. The second big feature is the seamless integration of a ProteinsPlus web service from Professor Rarey’s lab at the ZBH Center for Bioinformatics (Hamburg, Germany). This new technology — called SIENA — quickly combs through all the available PDB structures to search for binding pockets similar to the one at hand. The special advantage of this technology: The comparison is not only limited to the sequence of the target alone, but additionally involves the overall topology of the binding site — which can lead to unexpected, yet valuable results. You get these comfortably aligned and ready for visual inspection now in SeeSAR. Der Beitrag H-bond networks and protein ensembles – SeeSAR 10.2 update erschien zuerst auf BioSolveIT. , November 09, 2020 at 04:22PM #seesar #flexx #biosolveit #cadd Webpage: https://ift.tt/2U7D0BR Bengaluru: November 09, 2020 at 05:21PM |
Zastra's JournalArchives
April 2023
Categories |