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Jul 10, 2019

docking in the unknown

guest speaker:
Wolfgang B. Fischer, Institute of Biophotonics, National Yang-Ming University, Taipei, Taiwan

In many cases the binding site of a ligand with its target is known from experiments before docking approaches are used. In this case, the search space can be limited when looking for therapeutic ligands. As a consequence, the speed of screening is enhanced. In other cases, a therapeutic ligand shows good effects on the target but no or limited structural information of that target is available, especially in the presence of the ligand. Consequently, novel strategies of how to approach this issue with existing software is of need.

Up to nine putative therapeutic ligands are used in various docking protocols, which also includes the application of different docking software, searching for unknown binding sites on the target. The target is the viral channel forming protein (viroporin) p7 of hepatitis C virus. Protein p7 consists of two transmembrane domains separated by a short loop. In its functional form it is shown to exist genotype dependent as a homo hexamer or heptamer. The protein is vital to the survival of the virus.

Jun 06, 2019

computer-assisted selective optimization of side-activities

guest speaker:
Julius Pollinger and Simone Schierle, Goethe University Frankfurt, Germany

May 28, 2019

targeting m-RNA conformational ensemble for developing therapeutics for SMA

guest speaker:
Prof. Dr. Leonardo Scapozza, Pharmaceutical Biochemistry/Chemistry, School of Pharmaceutical Sciences, University of Geneva, Switzerland

Apr 29, 2019

tutorial on SeeSAR 9

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