Schrödinger Senior Applications Scientists Jas Gata-Aura and Dr. Gerd Räther will be leading a workshop on "Focused Library Design using Combinatorial Docking and Pharmacophore Screening " during the eCheminfo Hands-on Drug Discovery Workshop Week . The workshop will take place on Wednesday July 23, from 8.30-12.00, at the Medical Sciences Teaching Center, Oxford University.

Abstact

Initially, we will dock known p38 MAP kinase inhibitors using Glide in order to inspect the binding modes. Several post-processing methods will be presented. Secondly, CombiGlide will be used to prepare and screen a large combinatorial virtual library based on the core of one of the ligands previously docked. A focused library will be designed, in which optimized p38 MAP kinase ligands are discovered. We will also inspect the Structure Activity Relationship for each attachment point. Finally, a pharmacophore hypothesis will be derived from a known active compound using Phase and a database containing potentially active compounds will be screened.

Date and Location

Wednesday July 23
Time: 8.30-12.00
Location: Medical Sciences Teaching Center, Oxford University

Registration

Please visit the workshop website to register.